One-step synthesis of 6-amino-5-nitro-2-(trinitromethyl)-pyrimidin-4(3H)-one as potential energetic material

The first trinitromethyl-substituted pyrimidine derivative (3) was synthesized by direct nitration of its 2-methylpyrimidine precursor, and its structure was thoroughly characterized by FTIR, NMR, elemental analysis, and single-crystal X-ray diffraction. Compound 3 has a high density (1.85 g cm⁻³) and excellent detonation performances (v_D = 8600 m s⁻¹, P = 32.8 GPa), which highlights its great potential as high-energy density material. Furthermore, this work provides a mild and efficient method for the synthesis of trinitromethyl-substituted pyrimidine derivatives, which might have potential application in the design and synthesis of other trinitromethyl-based heterocyclic compounds.