6-Amino-2,5-bis(pivaloylamino)pyrimidin-4(3H)-one dihydrate

• Main Authors: Hoong-Kun Fun, Kasthuri Balasubramani, Anita Hazra, Manas Kumar Das, Shyamaprosad Goswami
• Format: Article
• Language: English
• Published: International Union of Crystallography 2009-07-01
• Series: Acta Crystallographica Section E
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S1600536809019461

The asymmetric unit of the title compound, C14H23N5O3·2H2O, contains two crystallographically independent 6-amino-2,5-bis(pivaloylamino)pyrimidin-4(3H)-one molecules (A and B) with similar geometry and four water molecules. In both independent molecules, one of the amide groups is almost coplanar with the pyrimidine ring [dihedral angle of 12.85 (9) in A and 12.30 (10)° in B], whereas the other amide group is significantly twisted away from it [dihedral angle is 72.18 (7) in A and 71.29 (7)° in B]. In each independent molecule, an intramolecular N—H...O hydrogen bond generates an S(6) ring motif. Molecules A and B are linked into chains along the a axis by N—H...O and C—H...O hydrogen bonds. Adjacent chains are linked into a two-dimensional network parallel to the ac plane by water molecules via N—H...O and O—H...O hydrogen bonds.