N-(4-((6-bromopyrido[2,3-d]pyrimidin-4-yl)oxy)phenyl)morpholine-4-carboxamide is a derivative of pyrido[2,3-d]pyrimidine with anti-tumor, antibacterial, anti-inflammatory and anti-microbial effects. Using 2-aminonicotinic acid as the starting material, the title compound was prepared through esterification, bromo ring and chlorine reactions. 1H NMR, 13C NMR and HRMS confirmed the structure of the target compound. The precise structure of the compound N-(4-((6-bromopyrido[2,3-d]pyrimidin-4-yl)oxy)phenyl)morpholine-4-carboxamide was analyzed by single-crystal X-ray diffraction. The molecular structure was further calculated using density functional theory (DFT), compared with the X-ray diffraction value. The molecular electrostatic potential and frontier molecular orbitals of the title compound were further investigated using DFT.