Crystal structure of 6-oxo-4-propyl-2-(propylthio)-1,6-dihydropyrimidine-5-carbonitrile, C₁₁H₁₅N₃OS

Abstract

CCDC no.: 1420350The crystal structure is shown in the gure. Tables 1-3 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters.

Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study

“…It is of interest to note that the intramolecular C-H/C interaction is absent as evident from the topological analysis in related structures in which aliphatic groups are present at the 2 nd position of the pyrimidine nucleus. [28][29][30] Hirshfeld surface (HS) and 2D-ngerprint plots…”

“…However, the carbonyl group of the solvate has participated in a N-H/O bond with amino group of the pyrimidine moiety. Among 8 hits, 3 structures (6-oxo-4-propyl-2-(propylthio)-1,6dihydropyrimidine-5-carbonitrile; csd refcode: ILEREY, 28 2-[(4-uorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrim idine-5-carbonitrile; csd refcode: OKUWEY 29 and 2-[(2methoxyethyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimi dine-5-carbonitrile; csd refcode: ZAPQEO 30 ) were found to be closely related structures to the title compounds. In these 3 structures, the S atom is present at the 2 nd position of the pyrimidine ring.…”