Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-dimethylbenzyl)sulfanyl]pyrimidine-4,6-diamine

Abstract

The title compound, C13H16N4S (DAMP-DMB), was synthesized through the reaction of 2,4-dimethylbenzyl chloride with diaminopyrimidine-thiol. Single-crystal X-ray diffraction analysis confirmed that the compound crystallizes in the monoclinic crystal system, space group P21/c. The asymmetric unit contains a single molecular entity. Structural examination revealed the presence of a dimeric arrangement consolidated by N—H...N hydrogen-bonding interactions. Additionally, Hirshfeld surface analysis indicated that H...H, N...H, C...H, and S...H contacts account for 98.9% of the total intermolecular interactions to the Hirshfeld surface.

Keywords

• crystal structure
• molecular structure
• diaminopyrimidine-thiol
• 2,4-dimethylbenzyl
• hirshfeld surface analysis