In silico approach explores the innovative utilization of in silico methodologies in the synthesis of substituted Pyrimidine derivatives, aiming to design novel inhibitors. The computational approach involves predictive modeling of synthetic routes, retrosynthetic analysis, and property-based filtering. By synergizing computational insights with experimental validation, this approach holds promise for expediting inhibitor discovery. The article discusses challenges, opportunities, and the transformative potential of in silico synthesis in reshaping modern drug design.