Design, Synthesis, Quantum Chemical Study, and Biological Screening of Novel Pyrimidine Derivatives as Potent Antibacterial and Anti-inflammatory Agents

The design, synthesis, and biological screening of novel 4-aryl-6-[6-(2,4-dichlorophenyl)-2-methyl­pyridin-3-yl]-3,4-dihydropyrimidine-2(1H)-thiones and 2′-amino-6′-aryl-6-(2,4-dichlorophenyl)-2-methyl[3,4′-bipyridine]-3′-carbonitriles are described. The reaction involves Claisen–Schmidt condensation to afford the target compounds in up to 93% yield. The synthesized compounds were characterized by using FT-IR, ¹H NMR, ¹³C NMR, mass spectrometry, and elemental analysis and were screened for their antibacterial activity against both gram-negative and gram-positive bacterial strains. Methoxy-, hydroxy-, and halogen-substituted deriva­tives showed good inhibitory effect against the tested microorganisms. Also, some of the compounds showed better anti-inflammatory activity when compared to the standards. The electron-donor properties of the novel pyrimidine derivatives were confirmed by quantum chemical studies.