Synthesis, physico-chemical, Hirschfield surface and DFT/B3LYP calculation of two new hexahydropyrimidine heterocyclic compounds

Document Type: Research Article


Professor, Department of Chemistry College of Science, An-Najah National University, Palestine


Two new hexahydropyrimidine heterocylic compounds were prepared in high yield and fast method by condensation of equimolar amount of 1,3-diamine with 2-dipyridylketone at room temperature in dichloromethane solvent
The 2,2-di(pyridin-2-yl)hexahydropyrimidine (1) and 6,6-di(pyridin-2-yl)-5,7-diazaspiro[2.5]octane (2) were prepared, physicochemically and thermally characterized. The condensation reaction was performed with equimolar amount from the corresponding 1,3-diamine with 2-dipyridylketone under specific conditions to avoid the formation of unwanted side products. The structures of the desired products were deduced from UV-visible, elemental analysis, TG, FT-IR, 1H-NMR and EI-MS analysis. The X-ray structure data of 1, Hirschfield surface and DFT/B3LYP theoretical analysis were matched well when they compared together.


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