367907-08-2Relevant articles and documents
Theoretical, single crystal and molecular docking analysis of tetrazolo[1,5-a]pyrimidine-6-carboxylate derivatives
Haleel, Azees Khan,Jayathuna, Mugamathu Ali,Rafi, Ummer Muhammed,Rahiman, Aziz Kalilur
, (2021/10/27)
Three tetrazolo[1,5-a]pyrimidine-6-carboxylate derivatives (1–3), where 1 = ethyl 5-methyl-7-(phenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, 2 = ethyl 5-methyl-7-(4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate and 3 = ethyl 5-methyl-7-(4-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate have been synthesized and characterized by spectral methods. The molecular structures of the compounds were confirmed by single crystal X-ray diffraction technique. The compounds 1 and 2 crystallized in an orthorhombic system with the space groups P212121 and Pbca, respectively, whereas the compound 3 crystallized in a monoclinic system with the space group P21/c. The structural properties of the synthesized compounds were compared with that obtained by the density functional theory (DFT) analysis, using B3LYP functional, with 6-311++G(d,p) basis set. DFT method was also applied to study HOMO-LUMO energies and global reactivity descriptors of the compounds. The molecular docking studies were carried out for the compounds to find their binding affinity with protein EGFR kinase. The absorption, distribution, metabolism and excretion (ADME) properties were calculated to determine the drug-likeness and bio-activity of the synthesized compounds.
One-step synthesis of tetrazolo[1,5-a]pyrimidines by cyclization reaction of dihydropyrimidine-2-thiones with sodium azide
Wang, Xi-Cun,Wei, Ying,Da, Yu-Xia,Zhang, Zhang,Quan, Zheng-Jun
experimental part, p. 2811 - 2822 (2012/01/15)
An novel, versatile and cost-effective approach for tetrazolo[1,5-a] pyrimidines and tetrazolo[1,5-a]quinazolines from cyclization reaction of dihydropyrimidinethiones with sodium azide in the presence of mercuric acetate is described. To compare this pro
