A research on structural vibrational, surface characterization of 2-methyl-3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4H-pyrido[1,2-a]pyrimidin-4-one hydrate: SCXRD, FT-IR, MEP, Hirshfeld and Molecular Docking studies

Abstract A new heterocyclic system namely 2-methyl-3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4H-pyrido[1,2-a]pyrimidin-4-one hydrate (C15H12N6O.H2O), was investigated in three main steps: synthesis, characterization and DFT calculations. The structure was determined by single-crystal X-ray diffraction (SCXRD) at 120 K. The FT-IR spectrum in solid state are reported for the 4000–400 cm−1 region. Quantum mechanical modelling studies on the molecular structure and vibrational spectrum of the title compound have been carried out by the DFT/B3LYP method using a 6-311++G (d, p) basis set. The relationship between X-ray and DFT geometry has a good linear correlation since the value is close to +1 (R2∼0.99).The FT-IR spectrum is also compatible with DFT-IR spectrum. Analysis of the molecular docking showed that the compound is cogent α‑glucosidase inhibitor.