Crystal Structure, Hirshfeld Surface Analysis, In-Silico and Antimycotic Investigations of Methyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylate

Herein, we report the preparation of methyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylate 2, obtained by regioselective oxidative dehydrogenation dihydropyrimidine derivative 1 in presence cerium ammonium nitrate. The structure compound 2 was investigated single-crystal X-ray diffraction (SC-XRD), which allowed determination its tautomeric form. Moreover, non-covalent interactions and their impact on crystal were analyzed. To better characterize intermolecular contacts, Hirshfeld surface enrichment ratio analyses performed. Furthermore, antimycotic activity compounds against Candida albicans, Aspergillus flavus, niger, efficacy compared to that fluconazole. Computational investigations putative target provided insights explain with respect synthetic precursor.