A simple access to hexahydropyrimidine from 1,3-diamine: Synthesis and solid-state characterization

Abstract 1,3-bis((1H-1,2,4-triazol-1-yl)methyl)hexahydropyrimidine were readily prepared by cyclocondensation of propane-1,3-diamine with a mixture of (1H-1,2,4-triazol-1-yl)methanol and formaldehyde. The 1H- and 13C-NMR spectroscopic data of this ligand have been fully assigned and are consistent with the molecular structure. The crystalline structure of the compound was fully determined by single crystal X-ray diffraction at 150K and at room temperature, together with the isobaric thermal expansion. Finally, during the first heating, DSC measurements showed no phase transition up to the melting temperature at 385.1 K (111.9°C).