Research Article: 1-Eth­oxy­methyl-5-methyl-9-phenyl-6,7,8,9-tetra­hydro-1H-pyrimido[4,5-b][1,4]diazepine-2,4(3H,5H)-dione

Date Published: May 01, 2012

Publisher: International Union of Crystallography

Author(s): Gong Li, Xiaowei Wang, Zhili Zhang, Junyi Liu.


The title compound, C17H22N4O3, comprises a 1,4-diazepine ring in a twist-boat conformation fused to a pyrimidine ring. The dihedral angle between the pyrimidine and phenyl rings is 80.8 (1)°. The crystal packing features N—H⋯O and C—H⋯O hydrogen bonds.

Partial Text

For the preparation of 2,4-dimeth­oxy-5-methyl-9-phenyl-8,9-dihydro-5H- pyrimido[4,5-b][1,4]diazepin-6(7H), see: Li et al. (2012 ▶). For the biological activity of compounds with a pyrimidodiazepine scaffold, see: Ferreira et al. (2009 ▶); Gracias et al. (2008 ▶); Insuasty et al. (2008 ▶); Chen et al. (2012 ▶). The title compound was obtained during work on the structural modification of our previously reported HIV-1 reverse transcriptase inhibitor, see: Wang et al. (2006 ▶).