Abstract
The title compound, C16H16N4O3, was obtained as a side product during the synthesis of the previously reported antitubercular agent N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1H-benzo[d]imidazole-4-carboxamide and structurally characterized by X-ray crystallography and computational methods. In the crystal (space group P21/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 carboxylate group and the 5-methyl group on the pyrimidine ring exhibit partial disorder. The DFT-optimized molecular structure resembles the structure of the minor component in the crystal.
Funder
Deutsche Forschungsgemeinschaft
Mukoviszidose Institut gGmbH
Open Access Publishing by the DFG
Publisher
International Union of Crystallography (IUCr)
Subject
Organic Chemistry,Inorganic Chemistry,Analytical Chemistry
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