New n-carboxamide ligand synthesis, characterization and molecular modeling studies with pyrimidine ring

It has been observed that some carboxamide compounds carrying nitrogen donor atoms show anticancer and antiviral activity, therefore they can be used in the treatment of these diseases. Besides of biological activities, it has been determined that carboxamide compounds are used in molecular receptors and asymmetric catalysts in dentrimer synthesis. In this study, a new N-Carboxamide ligand containing pyrimidine ring was synthesized, and the compound was characterized by methods such as NMR, FT-IR, elemental analysis, UV-Vis. In addition, molecular modeling studies of the structure were made and the results were presented for the first time. Then, the geometric structure of the compound was fully optimized and its electronic structure was investigated by calculating its 3D geometry with Gaussian09 (G09) software on the DFT / B3LYP / 6-311 ++ G* base set.