Synthesis, in silico ADMET, docking, antioxidant, antibacterial and antifungal evaluations of some pyrimidine derivatives

1,2,3,4-Tetrahydro-pyrimidine-5-carbonitrile derivatives were synthesized (compounds 1a-d) by the Biginelli reaction of substituted aromatic aldehydes, cyano-ethyl acetate, and urea/thiourea in absolute ethanol. In the next step, acid compounds (2a-d) were formed via the hydrolysis of nitrile group using sulfuric acid (70%), and condensed with the appropriated amino phenol to give the corresponding N-Aryl-1, 2, 3, 4-tetrahydropyrimidine-5-carboxamide derivatives (3a-d). FTIR, 1H-NMR, and 13C-NMR were used to verify the structures of the discovered compounds. All of these novel compounds yielded spectroscopic evidence consistent with their suggested structures. Compounds having strong anti-fungal action against Candida neoformans (ATCC 208881, H99 Type strain) and Candida albicans (ATCC 90028, CLSI reference) were found by the Communities for Antimicrobial Drug Development in Australia.