Pyrimidines

On December 27, 2018, Luo, Zhi; Li, Xiaolin; Yang, Yaxun; Yang, Lele; Li, Peng; He, Haiying; Li, Jian; Chen, Shuhui published a patent.SDS of cas: 1209459-32-4 The title of the patent was Preparation of 3-halo-2-(aryloxymethyl)allylamine derivatives useful as semicarbazide-sensitive amine oxidase (SSAO) inhibitors for the treatment of nonalcohol steatohepatitis. And the patent contained the following:

The invention relates to 3-halo-2-(aryloxymethyl)allylamine derivatives of formula I, method for their preparation and their use as semicarbazide-sensitive amine oxidase (SSAO) inhibitors for the treatment of nonalc. steatohepatitis. Compounds of formula I, wherein one of R4 and R5 is H and another is F, Cl, Br and I; R1 is H, halo, CO2H, (un)substituted Ph, etc.; L1 is a bond, SO2O, NHCO, NH, etc.; n is 0 to 3; R is H, F, Cl, CONH2, etc.; ring A is R substituted 5- to 6-membered heterocycle, Ph and 5- to 9-membered heteroaryl, and their pharmaceutically acceptable salts, are claimed. Example compound II was prepared via a multistep procedure (procedure given). All the invention compounds were evaluated for their VAP-1/SSAO inhibitory activity. From the assay, it was determined that example compound II exhibited IC50 value of 0.3 nM towards VAP-1/SSAO. The experimental process involved the reaction of 4-(2-Bromopyrimidin-4-yl)morpholine(cas: 1209459-32-4).SDS of cas: 1209459-32-4

The Article related to haloaryloxymethylallylamine preparation ssao inhibitor treatment nonalc steatohepatitis, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ethers, Sulfides, and The Corresponding Onium Compounds and other aspects.SDS of cas: 1209459-32-4

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Jaiswal, Vishal K.; Segarra-Marti, Javier; Marazzi, Marco; Zvereva, Elena; Assfeld, Xavier; Monari, Antonio; Garavelli, Marco; Rivalta, Ivan published an article in 2020, the title of the article was First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases.Product Details of 65-71-4 And the article contains the following content:

An extensive theor. characterization of the singlet excited state manifold of the five canonical DNA/RNA nucleobases (thymine, cytosine, uracil, adenine and guanine) in gas-phase is carried out with time-dependent d. functional theory (TD-DFT) and restricted active space second-order perturbation theory (RASPT2) approaches. Both ground state and excited state absorptions are analyzed and compared between these different theor. approaches, assessing the performance of the hybrid B3LYP and CAM-B3LYP (long-range corrected) functionals with respect to the RASPT2 reference By comparing the TD-DFT estimates with our reference for high-lying excited states, we are able to narrow down specific energetic windows where TD-DFT may be safely employed to qual. reproduce the excited state absorption (ESA) signals registered in non-linear and time-resolved spectroscopy for monitoring photoinduced phenomena. Our results show a qual. agreement between the RASPT2 reference and the B3LYP computed ESAs of pyrimidines in the near-IR/Visible spectral probing window while for purines the agreement is limited to the near-IR ESAs, with generally larger discrepancies obtained with the CAM-B3LYP functional. This outcome paves the way for appropriate application of cost-effective TD-DFT approaches to simulate linear and non-linear spectroscopies of realistic multichromophoric DNA/RNA systems with biol. and nanotechnol. relevance. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Product Details of 65-71-4

The Article related to pyrimidine purine singlet excited state uv spectra, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Product Details of 65-71-4

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On February 15, 2016, Ilyina, Margarita G.; Khamitov, Eduard M.; Ivanov, Sergey P.; Mustafin, Akhat G.; Khursan, Sergey L. published an article.Product Details of 626-48-2 The title of the article was Anions of uracils: N1 or N3? That is the question. And the article contained the following:

The relative stability of N1 and N3 anions of twelve 5,6-substituted uracils in aqueous solutions was studied in IEFPCM (SMD) – TPSSTPSS/6-311+G(d,p) approximation Specific solvation was simulated by the first hydrate shell of uracil and anions containing 5 water mols. Based on ΔGwater = G0(N3) – G0(N1), the series of relative stability was determined as: 5OH6MeU (-3.4) – 5OHU (-2.0) – 5NH2U (2.4) – U (3.5) – 5FU (4.5) – 5MeU (4.6) – 6MeU (4.6) – 5ClU (9.2) – 5BrU (9.5) – 5NO2U (18.6) – 6ClU (31.9) – 6FU (33.9), kJ/mol. The factors that determine the relative stability in the N1/N3 pair were identified. In the gas phase, the N1 anion is much more stable than the N3 anion: ΔGgas varies in the range from 23.3 (5OHU) to 80.0 (6FU) kJ/mol due to more efficient delocalization of excess charge over the uracil frame in the N1 anion, which was characterized using HOMA aromaticity indexes. The solvent makes the Gibbs energies of the N1 and N3 states much more close. Two reasons of the stabilizing effect of water can be distinguished. First, the aromaticity of N3 anions increases considerably in aqueous solutions, leading to almost complete equalization of HOMA indexes. Second, the polar solvent more efficiently stabilizes the more polar N3 states of the uracils studied. The effect of substituents on the relative stability ΔGwater was studied using the Hammett method. It was found that substituents with a strong (+R)-effect at position 5 decreased ΔGwater down to neg. values. Substituents at position 6 affect the relative stability of uracil anions by the inductive mechanism. In this case the formation of N1 anions becomes much more preferable than the formation of N3 anions. The mesomeric effect is weak in this case. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Product Details of 626-48-2

The Article related to uracil anion stability substituent effect solvent effect, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Product Details of 626-48-2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On May 2, 2019, Kua, Jeremy published an article.Name: 5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione The title of the article was Exploring Free Energy Profiles of Uracil and Cytosine Reactions with Formaldehyde. And the article contained the following:

Simple polymers can be potentially formed by the co-oligomerization of pyrimidine nucleobases, uracil and cytosine, with the small mol. formaldehyde. Using d. functional calculations, we have constructed a free energy map outlining the thermodn. and kinetics for (1) the addition of formaldehyde to uracil and cytosine to form hydroxymethylated uracil (HMU) and hydroxymethylated cytosine (HMC), (2) the deamination of cytosine and HMC to uracil and HMU, resp., and (3) the initial oligomerization of 5-HMU. For the initial formation of monomeric HMU, addition of formaldehyde to the C5 and C6 positions is thermodynamically favored over N1 and N3, but faces higher kinetic barriers, and explains why 5-HMU is the main product observed exptl. Oligomerization of 5-HMU is thermodynamically favorable although decreasingly so at the tetramer stage. In addition, decreasing concentrations of initial monomer shifts the equilibrium disfavoring oligomer formation. The experimental process involved the reaction of 5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione(cas: 4433-40-3).Name: 5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione

The Article related to free energy profile reaction uracil cytosine formaldehyde, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Name: 5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On December 31, 2014, Terent’ev, A. O.; Borisova, N. S.; Khamitov, E. M.; Zimin, Yu. S.; Mustafin, A. G. published an article.Quality Control of 6-Methylpyrimidine-2,4(1H,3H)-dione The title of the article was Experimental and quantum-chemical studies of the reactions of 6-methyluracil with succinic and fumaric acids. And the article contained the following:

Possible structures of 6-methyluracil complexes with succinic and fumaric acids were studied by quantum-chem. means. The possibility of complex formation occurring between 6-methyluracil and the acids in the ionized and nonionized states was evaluated. The form of the complexes containing the nonionized acid was found to dominate. The quantum-chem. calculation data were consistent with the exptl. results. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Quality Control of 6-Methylpyrimidine-2,4(1H,3H)-dione

The Article related to methyluracil succinic fumaric acid hydrogen bonding chem shift, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Quality Control of 6-Methylpyrimidine-2,4(1H,3H)-dione

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On February 5, 2021, Sambathkumar, S.; Manivannan, C.; Baskaran, S.; Kumar, R. Raj; Anbazhagan, V. published an article.Synthetic Route of 626-48-2 The title of the article was A study on the interaction of nile blue with Uracils: A spectroscopic and computational approach. And the article contained the following:

The present work focuses the investigation on fluorescence quenching of nile blue (NB) in presence of various substituted uracil mols. UV-Visible absorption studies signify the possibility of ground state complex formation between NB and uracil mols. The increase in concentration of quencher mols. greatly influences the emission spectra of NB. The bimol. quenching rate constant (kq) were calculated and found to depend on the position and electronic properties of substituent in quencher mols. Fluorescence quenching experiments were performed at different temperature to calculate the thermodn. parameters. The fluorescence lifetime measurements show that the quenching process proceeds through static quenching. The mechanism of fluorescence quenching includes the possibility of proton transfer. The bond dissociation enthalpy (BDE) reveals the release of H· from the quencher mols. The quencher mols. possess antioxidant activity and identified using deoxyribose degradation assay. The position of substituent and its electronic property are key features to address the antioxidant activity of uracil mols. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Synthetic Route of 626-48-2

The Article related to nile blue uracil fluorescence quenching kinetics antioxidant activity, antioxidant activity, fluorescence quenching, nile blue, uracil, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Synthetic Route of 626-48-2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Hua, XinZhong; Hua, LinQiang; Liu, XiaoJun published an article in 2016, the title of the article was The methyl- and aza-substituent effects on nonradiative decay mechanisms of uracil in water: a transient absorption study in the UV region.Related Products of 626-48-2 And the article contains the following content:

The nonradiative decay dynamics of photo-excited uracil (Ura) and its derivatives, i.e., thymine (5-methyluracil, Thy), 6-methyluracil (6-MU) and 6-azauracil (6-AU) in water, has been studied using a femtosecond transient absorption method. The mols. are populated in the lowest 1ππ* state by a pump pulse at 266 nm, and a broadband continuum in the deep UV region is then employed as the probe. The extension of the continuous UV probe down to 250 nm enables us to investigate comprehensively the population dynamics of the ground states for those mols. and to uncover the substituent effects on nonradiative decay dynamics of uracil. Vibrational cooling in the ground states of Ura, Thy and 6-MU has been directly observed for the first time, providing solid evidence of the ultrafast 1ππ* → S0 decay. In combination with the ground state bleaching signals, it is consolidated that their lowest 1ππ* state decays via two parallel pathways, i.e., 1ππ* → S0 and 1ππ* → 1nπ*. Moreover, the contribution of the 1ππ* → 1nπ* channel is found to be much smaller for Thy or 6-MU than for Ura. Different from methyl-substitution, the initial 1ππ* state of the aza-substituent 6-AU decays primarily to the 1nπ* state, while the 1ππ* → S0 channel can be negligible. The experimental process involved the reaction of 6-Methylpyrimidine-2,4(1H,3H)-dione(cas: 626-48-2).Related Products of 626-48-2

The Article related to methyluracilsubstituent effect transient nonradiative transition, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.Related Products of 626-48-2

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On November 1, 2012, Holson, Edward; Wagner, Florence Fevrier; Weiwer, Michel published a patent.Reference of 6,7-Dihydro-5H-pyrrolo[3,4-d]pyrimidine hydrochloride The title of the patent was Preparation of heterocyclic phenyl carboxamide compounds as inhibitors of histone deacetylase for therapy. And the patent contained the following:

The present invention relates to compounds of formula I, or a pharmaceutically acceptable salt, hydrate, solvate, or prodrug thereof, wherein U is (un)substituted CH2-CH2, (un)substituted NH, (un)substituted NH-NH-, and O; J is NH2, OH, and SH; V is C and N, with provisos; X is H, deuterium, Me, CF3, and halo; R2a, R2b, and R2c are independently H, halo, OH, NH2, and C1-8 alkyl; R5 is H, deuterium, halo, OH, C1-8 alkyloxy, etc.; and t = 0-3. The present invention relates generally to inhibitors of histone deacetylase and to methods of making and using them. These compounds are useful for promoting cognitive function and enhancing learning and memory formation. In addition, these compounds are useful for treating, alleviating, and/or preventing various conditions, including for example, neurol. disorders, memory and cognitive function disorders/impairments, extinction learning disorders, fungal diseases and infections, inflammatory diseases, hematol. diseases, and neoplastic diseases in humans and animals. Synthetic procedures for preparing I are exemplified. Example compound II was prepared in a multistep synthetic scheme that involved reaction of tetrahydro-2H-pyran-4-carboxylic acid with tert-Bu [2-amino-4-(thiophen-2-yl)phenyl]carbamate and deprotection of the intermediate formed to give II. II had IC50 values between 1.1 and 5 μM in assays measuring HDAC1 and HDAC3 inhibition and between .11 and 1 μM in an HDA2 inhibition assay following a trypsin-coupled protocol. The experimental process involved the reaction of 6,7-Dihydro-5H-pyrrolo[3,4-d]pyrimidine hydrochloride(cas: 1187830-46-1).Reference of 6,7-Dihydro-5H-pyrrolo[3,4-d]pyrimidine hydrochloride

The Article related to preparation heterocyclic ph carboxamide compound inhibitor histone deacetylase therapy, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Amides, Amidines, Imidic Esters, Hydrazides, and Hydrazonic Esters and other aspects.Reference of 6,7-Dihydro-5H-pyrrolo[3,4-d]pyrimidine hydrochloride

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Wolf, Thomas J. A.; Paul, Alexander C.; Folkestad, Sarai D.; Myhre, Rolf H.; Cryan, James P.; Berrah, Nora; Bucksbaum, Phil H.; Coriani, Sonia; Coslovich, Giacomo; Feifel, Raimund; Martinez, Todd J.; Moeller, Stefan P.; Mucke, Melanie; Obaid, Razib; Plekan, Oksana; Squibb, Richard J.; Koch, Henrik; Guhr, Markus published an article in 2021, the title of the article was Transient resonant Auger-Meitner spectra of photoexcited thymine.Recommanded Product: 65-71-4 And the article contains the following content:

We present the first investigation of excited state dynamics by resonant Auger-Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an example. Thymine is photoexcited in the UV and probed with X-ray photon energies at and below the oxygen K-edge. After initial photoexcitation to a ππ* excited state, thymine is known to undergo internal conversion to an nπ* excited state with a strong resonance at the oxygen K-edge, red-shifted from the ground state π* resonances of thymine (see our previous study Wolf, et al., Nat. Commun., 2017, 8, 29). We resolve and compare the Auger-Meitner electron spectra associated both with the excited state and ground state resonances, and distinguish participator and spectator decay contributions. Furthermore, we observe simultaneously with the decay of the nπ* state signatures the appearance of addnl. resonant Auger-Meitner contributions at photon energies between the nπ* state and the ground state resonances. We assign these contributions to population transfer from the nπ* state to a ππ* triplet state via intersystem crossing on the picosecond timescale based on simulations of the X-ray absorption spectra in the vibrationally hot triplet state. Moreover, we identify signatures from the initially excited ππ* singlet state which we have not observed in our previous study. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Recommanded Product: 65-71-4

The Article related to thymine photoexcitation auger photoelectron spectra, Physical Organic Chemistry: Resonance Spectra (Electron Spin, Nuclear Magnetic and Fourier Transform Nuclear Magnetic, Quadrupole, etc.) and other aspects.Recommanded Product: 65-71-4

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

On February 28, 1983, Baram, S. G.; Shkurko, O. P.; Mamaev, V. P. published an article.Recommanded Product: 85386-20-5 The title of the article was Determination of substituent constants of p-substituted 2- and 5-pyrimidine groups using carbon-13 NMR. And the article contained the following:

The 13C NMR chem. shifts of I and II (R = H, Cl, MeO, NH2, Me2N, CO2Et, cyano) were used to calculate the inductive and resonance substituent constants of these 5-substituted 2-pyrimidyl and 2-substituted 5-pyrimidyl groups. Equations were obtained for the calculation of substituent constants for any 5(or 2)-substituted 2(or 5)-pyrimidyl groups. The experimental process involved the reaction of 5-Phenylpyrimidine-2-carboxylic acid(cas: 85386-20-5).Recommanded Product: 85386-20-5

The Article related to nmr carbon phenylpyrimidine lfer, pyrimidine phenyl nmr carbon, substituent constant monosubstituted pyrimidyl group, Physical Organic Chemistry: Resonance Spectra (Electron Spin, Nuclear Magnetic and Fourier Transform Nuclear Magnetic, Quadrupole, etc.) and other aspects.Recommanded Product: 85386-20-5

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia