Synthesis and characterization of energetic molecules based on pyrimidine rings: Selection and verification of computational-assisted synthesis pathways

The current rise in performance prediction techniques for energetic compounds provides the possibility of prejudging the effectiveness of derived patterns. In this work, 2,4-diamino-6-chloropyrimidine was used as the precursor, and the three possible derived pathways were systematically explored (guest oxidant, nitration, and N-oxidation). Theoretical calculations were adopted to predict the energy and stability parameters of possible products. The calculations indicated that constructing bridged-ring energetic molecules with N-oxide and nitro group is an effective way to balance energy and safety. Based on this protocol, we synthesized a series of pyrimidine-based energetic molecules within three steps and tested and analyzed their physicochemical properties, verifying the consistency between experimental results and theoretical predictions. This work provides a research model for determining the feasibility and effectiveness of the derivative pathway based on a specific energetic compound precursor and can offer guidance for the directed and large-scale synthesis of high-energy and low-sensitivity explosive molecules.