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\begin{document}

\title{Synthesis, crystal structure and DFT study of a new compound
N-(4-((6-bromopyrido{[}2,3-d{]}pyrimidin-4-yl)oxy)phenyl)morpholine-4-carboxamide}



\author[1]{liyuan Deng}%
\author[1]{Hong Sun}%
\author[1]{weiyin Hu}%
\author[1]{Wanpeng Liao}%
\author[2]{Weike  Liao}%
\author[1]{Zhixu Zhou}%
\author[1]{Hongyan Pan}%
\affil[1]{Guizhou University}%
\affil[2]{Guizhou Medical University}%


\vspace{-1em}



  
  \date{May 22, 2024}


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\begin{abstract}
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.%
\end{abstract}%



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