Design, synthesis, anticancer evaluation and docking studies of new pyrimidine derivatives as potent thymidylate synthase inhibitors.

•Seventeen compounds of novel pyrimidine derivatives were designed and synthesized.•Anti-proliferative activity against HePG-2, MCF-7 and HCT-116 cell lines.•Enzymatic inhibition of thymidylate synthase and apoptosis studies were carried out.•Compound 8 showed a potent anticancer activity with high TS inhibitory activity, its IC50 value was 3.89 nM.•Compound 8 boosted the level of active caspase 3 by 7.3 folds as compared to the control.•Additionally, the Bax/Bcl2 ratio of compound 8 was 44 folds of the control.