Methyl 1-[(6-meth-oxy-5-methyl-pyrimidin-4-yl)meth-yl]-1 H -benzo[ d ]imidazole-7-carboxyl-ate: a combined X-ray and DFT study.

The title compound, C 16 H 16 N 4 O 3 , was obtained as a side product during the synthesis of the previously reported anti-tubercular agent N -(2-fluoro-eth-yl)-1-[(6-meth-oxy-5-methyl-pyrimidin-4-yl)meth-yl]-1 H -benzo[ d ]imidazole-4-carboxamide and structurally characterized by X-ray crystallography and computational methods. In the crystal (space group P 2 1 / n , Z = 4), the title compound adopts a twisted conformation with a dihedral angle between the benzimidazole and pyrimidine mean planes of 84.11 (3)°. The carboxyl-ate group and the 5-methyl group on the pyrimidine ring exhibit partial disorder. The DFT-optimized mol-ecular structure resembles the structure of the minor component in the crystal.