Tag: M.W=150-200

Yamagami, Chisako published the artcileHydrophobicity parameters determined by reversed-phase liquid chromatography. IX. Relationship between capacity factor and water-octanol partition coefficient of monosubstituted pyrimidines, Category: pyrimidines, the main research area is pyrimidine reversed phase high performance chromatog; capacity factor pyrimidine; hydrophobicity pyrimidine correlation capacity factor; partition coefficient pyrimidine correlation chromatog; liquid chromatog reversed phase pyrimidine.

The capacity factors, k’, of 2- and 5-substituted pyrimidines were determined by reversed-phase high performance liquid chromatog. (RPLC). The log k’ values were correlated with log P by using correction terms for the hydrogen-bond effects of the aza functions of the diazine ring and the substituent. By analogy with the case of the pyrazine series previously studied, a correlation equation with indicator variables categorizing the type and strength of the substituent hydrogen-bonding, and the elec. constant of substituents as addnl. parameters was obtained to describe the correlation between log k’ and log P. Suitable mobile-phase conditions to predict reliable log P values are proposed.

Chemical & Pharmaceutical Bulletin published new progress about Hydrogen bond. 42839-08-7 belongs to class pyrimidines, name is Ethyl pyrimidine-2-carboxylate, and the molecular formula is C7H8N2O2, Category: pyrimidines.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Yamagami, Chisako published the artcileHydrophobicity parameter of diazines. III. Relationship of partition coefficients of monosubstituted diazines and pyridines in different partitioning systems, Application In Synthesis of 42839-08-7, the main research area is partition structure pyrazine pyrimidine pyridine; hydrogen bond partition pyrazine pyrimidine pyridine.

The logarithm of the 1-octanol-water partition coefficient value (log Poct) was compared with those from CHCl3-water (log PCL) and di-n-Bu ether-water (log PE) for (di)azines substituted singly by nonhydrogen-bonding and hydrogen-accepting substituents (2-substituted pyrazines, 2-substituted pyrimidines, and 2-substituted pyridines). The difference between log Poct and log PCL for diazines was primarily governed by the number of hydrogen-bonding sites in the substituent. For 2-substituted pyridines, the difference in the hydrogen-bonding association of the ring N-atom with octanol from that with CHCl3 was also significant. In the relationship between log Poct and log PE, the hydrogen-bonding solvations of the ring N-atom(s), as well as the hydrogen-accepting substituent with octanol, should be taken into account because the Bu ether acts as a nonhydrogen-bonding solvent.

Journal of Pharmaceutical Sciences published new progress about Hydrogen bond. 42839-08-7 belongs to class pyrimidines, name is Ethyl pyrimidine-2-carboxylate, and the molecular formula is C7H8N2O2, Application In Synthesis of 42839-08-7.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Iltzsch, Max H. published the artcileStructure-activity relationship of ligands of uracil phosphoribosyltransferase from Toxoplasma gondii, Application of 5-N-Propyluracil, the main research area is structure ligand uracil phosphoribosyltransferase Toxoplasma.

One hundred compounds were evaluated as ligands of Toxoplasma gondii, uracil phosphoribosyltransferase (UPRTase, EC 2.4.2.9) by examining their ability to inhibit this enzyme in vitro. Inhibition was quantified by determining apparent Ki values fo those compounds that inhibited T. gondii UPRTase by greater than 10% at a concentration of 2 mM. Five compounds (4-thiopyridine, 2-thiopyrimidine, trihiocyanuric acid, 1-deazauracil and 2,4-dithiouracil) bound to the enzyme better than two known substrates for T. gondii UPRTase, 5-fluorouracil and emimycin, which have antitoxoplasmal activity (Pfefferkorn ER, Exp Parasitol 44: 26-35, 1978; Pfefferkorn et al., Exp Parasitol 69: 129-139, 1989). In addition, several selected compounds were evaluated as substrates for T. gondii UPRTase, and it was found that 2,4-dithiouracil is also a substrate for this enzyme. On the basis of these data, a structure-activity relationship for the binding of ligands to T. gondii UPRTase was determined using uracil as a reference compound

Biochemical Pharmacology published new progress about Protozoacides. 19030-75-2 belongs to class pyrimidines, name is 5-N-Propyluracil, and the molecular formula is C7H10N2O2, Application of 5-N-Propyluracil.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Abraham, Michael H. published the artcileCorrelation and Estimation of Gas-Chloroform and Water-Chloroform Partition Coefficients by a Linear Free Energy Relationship Method, Name: Ethyl pyrimidine-2-carboxylate, the main research area is partition coefficient chloroform gas water estimation; linear free energy relationship partition coefficient; lipophilicity partition coefficient chloroform gas water; drug design partition coefficient chloroform gas water.

A linear free energy relation, LFER, has been used to correlate 150 values of gas-chloroform partition coefficients, as log Lchl with a standard deviation, sd, of 0.23 log units, a correlation coefficient r2 of 0.985, and an F-statistic of 1919. The equation reveals that bulk chloroform is dipolar/polarizable, of little hydrogen-bond basicity, but as strong a hydrogen-bond acid as bulk methanol or bulk ethanol. However, the main influence on gaseous solubility in chloroform is due to solute-solvent London dispersion interactions. A slightly modified LFER has been used to correlate 302 values of water-chloroform partition coefficients, as log Pchl. The correlation equation predicts log Pchl for a further 34 compounds not used in the equation with sd = 0.17 log units. When the LFER is applied to all 335 log Pchl values, the resulting equation has sd = 0.25, r2 = 0.971, and F = 2218. The importance of these results lies in the recent use of the water-chloroform system as a measure of solute lipophilicity and of recent calculations of the transfer of nucleic acids from water to chloroform. Furthermore if the water-chloroform system is to be generally used as a measure of solute lipophilicity in drug design, it will be of very considerable help to have a predictive procedure available. The authors have shown that the multiple linear regression anal. (MLRA) method is capable of correlating log Pchl values rather better than computational methods although the present MLRA method suffers from the possible lack of availability of the required descriptors.

Journal of Pharmaceutical Sciences published new progress about Drug design. 42839-08-7 belongs to class pyrimidines, name is Ethyl pyrimidine-2-carboxylate, and the molecular formula is C7H8N2O2, Name: Ethyl pyrimidine-2-carboxylate.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Strekowski, L. published the artcileNucleotide analogs. Alkylation of 2,4-dioxopyrimidine derivatives with Mannich bases, Quality Control of 19030-75-2, the main research area is alkylation uracil thymine; uracil alkylation Mannich base; thymine alkylation Mannich base; Mannich base uracil alkylation.

Alkylation of I (R1 = H, Me, Et, Pr, Bu, Br, F, R2 = H) with the Mannich bases R2NMe2 (R2 = PhCOCH2CH2, 3-indolylmethyl) gave the N-1-monoalkylated derivatives in 11-80% yields. Condensation of thymine with 2,3-(HO)MeC6H3CH2NMe2 gave both the N-3-mono and N-1,N-3-disubstituted derivatives

Prace Wydzialu Matematyki, Fizyki i Chemii, Uniwersytet im. Adama Mickiewicza w Poznaniu, Seria: Chemia published new progress about Alkylation. 19030-75-2 belongs to class pyrimidines, name is 5-N-Propyluracil, and the molecular formula is C7H10N2O2, Quality Control of 19030-75-2.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Sangion, Alessandro published the artcilePBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals, Product Details of C6H7FN2O2, the main research area is persistence bioaccumulation toxicity assessment prioritization contaminant emerging concern pharmaceutical; PBT; Pharmaceuticals; Prioritization; QSAR; Screening.

The strong and widespread use of pharmaceuticals, together with incorrect disposal procedures, has recently made these products contaminants of emerging concern (CEC). Unfortunately, little is known about pharmaceuticals’ environmental behavior and ecotoxicity, so that EMEA (European Medicines Agency) released guidelines for the pharmaceuticals’ environmental risk assessment. In particular, there is a severe lack of information about persistence, bioaccumulation and toxicity (PBT) of the majority of the thousands of substances on the market. Computational tools, like QSAR (Quant. Structure Activity Relationship) models, are the only way to screen large sets of chems. in short time, with the aim of ranking, highlighting and prioritizing the most environmentally hazardous for focusing further exptl. studies. In this work we propose a screening method to assess the potential persistence, bioaccumulation and toxicity of more than 1200 pharmaceutical ingredients, based on the application of two different QSAR models. We applied the Insubria-PBT Index, a MLR (Multiple Linear Regression) QSAR model based on four simple mol. descriptors, implemented in QSARINS software, and able to synthesize the PBT potential in a unique cumulative value and the US-EPA PBT Profiler that assesses the PBT behavior evaluating sep. P, B and T. Particular attention was given to the study of Applicability Domain in order to provide reliable predictions. An agreement of 86% was found between the two models and a priority list of 35 pharmaceuticals, highlighted as potential PBTs by consensus, was proposed for further exptl. validation. Moreover, the results of this computational screening are in agreement with preliminary exptl. data in the literature. This study shows how in silico models can be applied in the hazard assessment to perform preliminary screening and prioritization of chems., and how the identification of the structural features, mainly associated with the potential PBT behavior of the prioritized pharmaceuticals, is particularly relevant to perform the rational a priori design of new, environmentally safer, pharmaceuticals.

Environmental Research published new progress about Analgesics. 56177-80-1 belongs to class pyrimidines, name is 2-Ethoxy-5-fluoropyrimidin-4(3H)-one, and the molecular formula is C6H7FN2O2, Product Details of C6H7FN2O2.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Tarazon, Estefania published the artcileCirculating Sphingosine-1-Phosphate as A Non-Invasive Biomarker of Heart Transplant Rejection, Recommanded Product: 5-Chloro-2-(methylthio)pyrimidine, the main research area is sphingosine phosphate non invasive biomarker heart transplant rejection.

Accumulating evidence has confirmed that the expression of sarcoplasmic reticulum calcium ATPase 2a (SERCA2a) is downregulated in heart failure and cardiac allograft rejection. Although many SERCA2a-related genes and proteins involved in the regulation of myocardial Ca2+ fluxes have been explored, its related metabolites remain poorly studied. Our main objective was to identify circulating SERCA2a-related metabolites altered in cardiac allograft rejection and to determine whether these could serve as non-invasive biomarkers. Sixty plasma samples from adult heart transplant were included in a metabolomic anal. Sphingosine-1 phosphate (S1P), metabolite closely related with SERCA, were increased in patients with cardiac rejection (p < 0.0001). S1P discriminated between patients with and without rejection: normal grafts vs. all rejecting grafts (AUC = 0.911, p < 0.0001), normal grafts vs. Grade 1 R (AUC = 0.819, p < 0.01), Grade 2 R (AUC = 0.911, p < 0.0001), Grade 3 R (AUC = 0.996, p < 0.0001). In addition, we found changes in key enzymes and receptors of S1P pathway analyzed on explanted hearts from heart failure patients. This preliminary study reveals that circulating S1P determination could be a novel approach to detect cardiac rejection, showing a robust capability for detection that improves gradually with the severity of rejection. These alterations could be relevant to better understand the involvement of calcium regulation on the pathophysiol. of rejection. Scientific Reports published new progress about Biomarkers. 38275-42-2 belongs to class pyrimidines, name is 5-Chloro-2-(methylthio)pyrimidine, and the molecular formula is C5H5ClN2S, Recommanded Product: 5-Chloro-2-(methylthio)pyrimidine.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Garzo, G. published the artcileGas chromatographic determination of 5-alkyluracils and 5-alkyldeoxyuridines using flash methylation and glass capillary columns, Recommanded Product: 5-N-Propyluracil, the main research area is uracil uridine derivative chromatog.

A sensitive anal. method was developed for 5-alkyl-substituted deoxyuridines and their main metabolites, the corresponding uracils in body fluids. The compound to be determined was methylated by the “”flash”” methylation technique, i.e., by injecting a mixture of the compounds and trimethylanilinium hydroxide (TMAH) into the hot injector of a gas chromatograph, followed by separation of the derivatives with a suitably deactivated glass capillary column. The optimal conditions for methylation were found by studying the effect of injector temperature, residence time, and TMAH/compound molar ratio on the yield of the reaction. The optimal residence time of the sample in the injector could be set by a “”semi-splitless”” injection method.

Journal of Chromatography published new progress about Body fluid. 19030-75-2 belongs to class pyrimidines, name is 5-N-Propyluracil, and the molecular formula is C7H10N2O2, Recommanded Product: 5-N-Propyluracil.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Lefranc, Julien published the artcileDiscovery of BAY-985, a Highly Selective TBK1/IKKε Inhibitor, SDS of cas: 3122-84-7, the main research area is BAY985 TBK1 IKK epsilon inhibitor antitumor activity antiproliferative melanoma.

The serine/threonine kinase TBK1 (TANK-binding kinase 1) and its homolog IKKε are noncanonical members of the inhibitor of the nuclear factor κB (IκB) kinase family. These kinases play important roles in multiple cellular pathways and, in particular, in inflammation. Herein, we describe our investigations on a family of benzimidazoles and the identification of the potent and highly selective TBK1/IKKε inhibitor BAY-985. BAY-985 inhibits the cellular phosphorylation of interferon regulatory factor 3 and displays antiproliferative efficacy in the melanoma cell line SK-MEL-2 but showed only weak antitumor activity in the SK-MEL-2 human melanoma xenograft model.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 3122-84-7 belongs to class pyrimidines, name is 4-Chloro-6-(methoxymethyl)pyrimidine, and the molecular formula is C6H7ClN2O, SDS of cas: 3122-84-7.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Muraoka, Masako published the artcileAlkylated pyrimidine derivatives as antiviral agents. I. Syntheses and antiviral screening of alkylpyrimidine and 5-alkyluracil nucleoside, Recommanded Product: 5-N-Propyluracil, the main research area is glucopyranosyl uracils antiviral; antiviral glucopyranosyl uracils; uracils glucopyranosyl antiviral; ribofuranosyl uracils antiviral.

5-Al-kyluracil, 3-alkyluracil, 5-alkylisocytosine, 5-alkyl-6-methylisocytosine, 3-alkyl-6-methyluracil, 1-(β-D-glucopyranosyl)-5-alkyluracil and 1-(β-D-ribofuranosyl)-5-alkyluracil were prepared and screened for antivirial activity on both RNA- and DNA-containing viruses. For RNA virus, type I Mahoney polio virus, and K-2211 strain ECHO-28 virus were used. For DNA viruses, type-I and type-12 strains adeno virus and DV 96 strain vaccinia virus were used. 5-Butyluracil and 1-(β-D-ribofuranosyl)-5-butyluracil (I) were effective against both RNA and DNA viruses. I was the more effective and exerted a broader spectrum than 5-fluorodeoxyuridine.

Chemical & Pharmaceutical Bulletin published new progress about Antiviral agents. 19030-75-2 belongs to class pyrimidines, name is 5-N-Propyluracil, and the molecular formula is C7H10N2O2, Recommanded Product: 5-N-Propyluracil.

Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia