Synthesis, screening and QSAR studies of 3-formyl-2- thioxo-1,2,3,4-tetrahydropyrimidine analogues as antibacterial agents

5-acyl-6-methyl-4-substituted-2-thioxo-1,2,3,4-tetrahydropyrimidines (1) were synthesized by cyclocondensation reaction between appropriate aldehyde, acetoacetate and thiourea in presence of aluminium chloride and hydrochloric acid which upon treatment with dimethylformamide and phosphorous oxychloride furnish the title compounds (2a-j). The structures of all title compounds have been confirmed on the basis of their analytical, IR and NMR spectral data. The title compounds have been tested for antibacterial activity against Staphylococcus aureus. A quantitative structure activity relationship study was made using various descriptors. Several statistical expressions were developed using stepwise multiple linear regression analysis. The best quantitative structure activity relationship model was further cross validated. The study revealed that electronic property (dipoleX) and spatial descriptor (DCASA) both contributes negatively which suggest that minimizing both the dipole moment on X-axis and absolute difference in charge-weighted area may lead to better antibacterial compound from this series.