Pyrimidine is an aromatic heterocyclic organic compound similar to pyridine. 109-12-6, formula is C4H5N3, Name is Pyrimidin-2-amine. In nucleic acids, three types of nucleobases are pyrimidine derivatives: cytosine (C), thymine (T), and uracil (U). Electric Literature of 109-12-6.
Garg, Utsav;Azim, Yasser;Alam, Mahboob;Kar, Aranya;Pradeep, Chullikkattil P. research published 《 Extensive Analyses on Expanding the Scope of Acid-Aminopyrimidine Synthons for the Design of Molecular Solids》, the research content is summarized as follows. The acid-aminopyrimidine synthon is a well-known robust synthon for cocrystal synthesis that exists both in heterotrimer (HT) and linear heterotetramer (LHT) assemblies. A rational coformer screening methodol. was adopted to predict the HT and LHT for the first time. The Cambridge Structural Database (CSD) and a modified site-pair interaction energy difference (ΔEsite-pair), based on mol. electrostatic potential (MESP), were computed to propose a generalization for better predictability. Based on the generalization, four cocrystals of 4-halobenzoic acid (-F, -Cl, -Br, and -I at the para position of benzoic acid) with 2-aminopyrimidine (2-AP) were predicted and obtained using a neat grinding method. Different characterization methods, viz., Fourier transform IR (FT-IR) spectroscopy, powder X-ray diffraction (XRD), and differential scanning calorimetry (DSC) anal., were used to confirm the formation of cocrystals. Single-crystal XRD was used for structural confirmations. Geometrical coordinates of cocrystals and their ingredients were optimized using d. functional theory (DFT) calculations at the B3LYP-D3/6-311++G(d,p) level for -F-, -Cl-, and -Br-substituted cocrystals and the B3LYP-D3/6-311++G(d,p)/LANL2DZ level for the -I-substituted cocrystal. Extensive computational studies, viz., Frontier MOs (FMOs), MESP values, natural bond orbitals (NBO), quantum theory of atoms in mols. (QTAIM), and reduced d. gradient noncovalent interaction (RDG-NCI) analyses, were done on optimized structures to gain more insights into cocrystals and the effect of halogens on the acid-aminopyrimidine synthon and strength and nature of intermol. interactions present in the cocrystals. Moreover, the strong and weak intermol. interactions present in the crystal structure were examined qual. and quant. using Hirshfeld surface anal. on different parameters, interaction energy calculations, and total energy frameworks.
Electric Literature of 109-12-6, 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