1557968-77-0Relevant academic research and scientific papers
Crystal structure and DFT studies of 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
Murugavel,Vijayakumar,Nagarajan, Sangaraiah,Ponnuswamy, Alagusundaram
, p. 2640 - 2646 (2015/03/03)
The title compound 1, 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (C21H20N6O), was synthesized and structurally characterized by elemental analysis, 1H NMR, 13C NMR and single crystal X-ray diffraction. The molecular conformation is stabilized by an intramolecular C-H? N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by two pairs of inversion-related amine N-H···N and C-H···N hydrogen bonds, each generating alternate R22(8) ring motifs in a zigzag supramolecular chain that runs along c-axis. These chains stack along a-axis via amine N-H?O hydrogen bonds forming a two-dimensional supramolecular network. Density functional theory calculations of the structure, Mulliken population analyses on atomic charges and thermodynamic functions of the title compound were performed by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density isosurface with electrostatic potential surfaces. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained.
An eco-friendly water mediated synthesis of 1,2,3-triazolyl-2- aminopyrimidine hybrids as highly potent anti-bacterial agents
Nagarajan, Sangaraiah,Shanmugavelan, Poovan,Sathishkumar, Murugan,Selvi, Ramasamy,Ponnuswamy, Alagusundaram,Harikrishnan, Hariharan,Shanmugaiah, Vellasamy
supporting information, p. 419 - 422 (2014/03/21)
An elegant and efficient synthesis of novel 1,2,3-triazole fused 2-aminopyrimidine hybrids has been accomplished for the first time in the green solvent viz. water. The hybrid molecules exhibit significant anti-bacterial activity when screened against three human pathogens viz. Staphylococcus aureus, Pseudomonas aeruginosa and Klebsiella pneumoniae. In comparison to the commercially marketed drug tetracycline, some of them are equally potent and a few are more potent.
