Synthesis, crystal structure and DFT of 6-chloro-1-isobutyl-3-methylpyrimidine-2,4(1H,3H)-dione

In this study, 6-chloro-1-isobutyl-3-methylpyrimidine-2,4(1H,3H)-dione was successfully synthesized and its structure was characterized via spectroscopic techniques, including H-1 NMR, C-13 NMR, FT-IR, and HRMS. Single crystals of this compound were grown in a suitable solvent system and optimized using single - crystal X-ray diffraction and density functional theory (DFT). The theoretical and experimental values were in good agreement, as indicated by the diffraction values. DFT was used to investing ate the physicochemical properties of the compounds by analyzing their frontier molecular orbitals and molecular electrostatic potentials.