This study explores the synthesis of pyrimidine heterocycles 9–29. The exact structure was determined and confirmed by NMR, HRMS, and X-ray diffraction investigation. Compounds 9–29 were evaluated as dual inhibitors of EGFR and VEGFR-2 in order to develop a scaffold capable of stopping cell growth. The findings indicated that compounds 22 and 29 are potential apoptotic antiproliferative agents that inhibit EGFR and VEGFR-2. Molecular docking studies have clearly shown how compounds 22 and 29 bind to the active sites of EGFR and VEGFR-2. This comprehensive examination is essential for comprehending their mechanism of action as antiproliferative agents. Moreover, the in-depth study of these hybrids’ absorption, distribution, metabolism, and excretion (ADME) features shows how useful they could be as therapeutic agents.

Conversely, additional structural modifications may be necessary to effectively obtain more potent lead molecules for the development of future cancer therapeutics.