Exploring the Structural, electronic, binding and thermal properties of 4- (4-Fluorophenyl) -6-Isopropyl-2-(N-Methyl-N-Methanesulfonylamino)-5-Pyrimidine Carboxaldehyde: DFT and Molecular Docking Approach

Heterocyclic compounds, particularly pyrimidine derivatives, play a crucial role in pharmaceuticals, agriculture, and materials science. In this study, we report a comprehensive experimental and theoretical investigation of 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methyl-N-methanesulfonylamino)-5-pyrimidine carboxaldehyde using vibrational spectroscopic and quantum mechanical approaches. The molecular structure was optimized using DFT at the B3LYP with a 6–311 + + G (d, p) basis set. A comparative analysis between experimental IR and theoretical vibrational frequencies confirmed the reliability of the computational model. The NBO analysis was performed to explore intermolecular charge delocalization and Hyper conjugative interaction. The electronic absorption spectra were analysed experimentally and theoretically via TD-DFT, revealing key transitions associated with π to σ* excitations. The FMO Orbital analysis, including HOMO-LUMO energy gap estimation, provided insights into molecular electronics stability and chemical reactivity. The MEP mapping identified electrophilic and nucleophilic attack regions, highlighting the three-dimensional charge distribution across the molecule. Topological analysis, including ELF, LOL, and RDG, offered profound insight into the molecule’s bonding characteristics and non-covalent interactions. Furthermore, molecular docking studies were conducted to evaluate the compound’s biological potential. The molecule exhibited notable binding affinities with target proteins CYP2C9 and APOA1 expression enhancers, yielding binding energies of -6.25 and − 6.45 kcal/mol, respectively. These findings underscore the compound’s potential for drug discovery and molecular design applications.