CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE

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CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE

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 intramolecula...

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Main Authors:	MURUGAVEL,S, VIJAYAKUMAR,S, NAGARAJAN,SANGARAIAH, PONNUSWAMY,ALAGUSUNDARAM
Language:	English
Published:	Sociedad Chilena de Química 2014
Subjects:	X-ray structure determination Hydrogen bonds DFT calculations HOMO-LUMO MEP
Online Access:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400003
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