Pyrimidine is an aromatic heterocyclic organic compound similar to pyridine. One of the three diazines (six-membered heterocyclics with two nitrogen atoms in the ring), it has the nitrogen atoms at positions 1 and 3 in the ring. 109-12-6, formula is C4H5N3, Name is Pyrimidin-2-amine. The pyrimidine ring system has wide occurrence in nature as substituted and ring fused compounds and derivatives, including the nucleotides cytosine, thymine and uracil, thiamine (vitamin B1) and alloxan. COA of Formula: C4H5N3.
Obot, I. B.;Bahraq, Ashraf A.;Alamri, Aeshah H. research published 《 Density functional theory and molecular dynamics simulation of the corrosive particle diffusion in pyrimidine and its derivatives films》, the research content is summarized as follows. The search and discovery of corrosion inhibitors to mitigate sweet corrosion in the oil and gas industry has been carried out mainly using tedious and costly exptl. approaches. In this study, theor. approach using d. functional theory (DFT) and mol. dynamics (MD) simulation were utilized to investigate the adsorption and diffusion properties of pyrimidine and six (6) of its derivatives on carbon steel corrosion in simulated CO2-containing environment. The DFT calculations revealed that the electrons can easily flow from the HOMO orbitals of all the pyrimidine mols. to the empty substrate orbitals until reaching the equilibrium state as the values of EHOMO (-7.63 to -5.55 eV) are much higher than the Fermi level energy of Fe (-13.16 eV). Besides, the binding energy of mols. on the Fe (110) surface obtained using MD simulation was found to be in the range of 60.67 to 99.28 kcal/mol, indicating the pyrimidine mols. can strongly interact with the iron atoms of the metal surface. In the sweet medium, the diffusion coefficient (D) of HCO3– was in the range of 0.81 to 1.41 m2 s-1, which is about three times less than the diffusion coefficient of HCO3– in water. Self-diffusion coefficient (D’), and fractional free volume (FFV) were used to further investigate the diffusion mechanism of the pyrimidine mols. in CO2 corrosive medium. Pyrimidine containing carboxylic acid and thioamide groups gave the best result as CO2 corrosion inhibitor theor. The DFT and MD results provided useful insights and a theor. basis for the screening and design of new sweet corrosion inhibitors for carbon steel.
COA of Formula: C4H5N3, 2-Aminopyrimidine is a useful research compound. Its molecular formula is C4H5N3 and its molecular weight is 95.1 g/mol. The purity is usually 95%.
2-Aminopyrimidine is an organic compound that belongs to the group of pyridines. It has been shown to have antimicrobial, antitumor, and antiviral properties. 2-Aminopyrimidine has been used as a fungicide and herbicide in horticulture and agriculture, respectively. The molecular geometry of this molecule is octahedral with coordination geometry C2v. This chemical binds to the BCR-ABL kinase receptor and inhibits its activity by competitive inhibition of ATP binding. 2-Aminopyrimidine has been shown to have a hematologic response in vivo models and in vitro assays. It also has anti-inflammatory effects when it is taken orally or applied topically., 109-12-6.
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia