Ethyl 2-isopropylamino-6-methyl-8-oxo-3-phenyl-3H,8H-furo[2,3-d][1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

Abstract

Key indicators: single-crystal X-ray study; T = 295 K; mean (C-C) = 0.005 Å; disorder in main residue; R factor = 0.043; wR factor = 0.109; data-to-parameter ratio = 7.2.In the title compound, C 20 H 21 N 5 O 4 , the ring system containing the three fused rings is essentially planar (r.m.s. deviation for all 12 non-H atoms = 0.041 Å ). The phenyl ring makes a dihedral angle of 54.41 (6) with this ring system. The isopropyl group is disordered over two positions, with siteoccupancy factors of 0.753 (9) and 0.247 (9). The structure is mainly stabilized by weak intermolecular N-HÁ Á ÁO and intramolecular C-HÁ Á ÁO hydrogen-bonding interactions and -interactions, with interplanar distances of 3.415 (1) Å between adjacent furan ring centroids and 3.420 (1) Å between the benzene and pyrimidinone rings. Related literatureFor the crystal structures of other fused pyrimidinone derivatives and related literature, see: Ding et al. (2004); Hu et al. (2005 Hu et al. ( , 2006 Hu et al. ( , 2007 Hu et al. ( , 2008.