Enchant O–H⋅⋅⋅O interactions in hydrated 6-amino-2-methoxypyrimidin-4(3H)one resembles as water flow in the channel: Crystallographic and theoretical investigations

In this present investigation, a hydrated single crystal of new, 6-amino-2-methoxypyrimidin-4(3H)one (AMP) has been grown using slow solvent evaporation technique. The single crystal X-ray diffraction technique has been used to study the structure of pyrimidinone derivative, which discloses the role of two lattice waters molecules in the crystal packing called hydrated 6-amino-2-methoxypyrimidin-4(3H)one (HAMP). These kinds of hydrated forms incorporate noticeable improvements in the crucial physical properties of API molecules, like stability and bioavailability. The crystal structure of HAMP is greatly stabilized by the significant O—H⋯O, N—H⋯O, and N—H⋯N H-bonding (HB) interactions. With the help of DFT computational analysis, molecular geometry and global reactive parameters have been calculated to better understand the molecular properties of HAMP. The Hirshfeld surface (HS) and accompanying 2D fingerprint plots have been used to explore the nature of all of these non-classical HB interactions, as well as their relative roles in creating supramolecular structures. The energy difference between HOMO-LUMO is found to be 5.414 eV which indicates the possibility of a charge transfer in the HAMP molecule. The molecular electrostatic potential (MEP) has been plotted to understand the charge distribution, electrophilic and nucleophilic sites in the HAMP molecule. Moreover, the quantum theory of atoms in molecules (QTAIM) framework, non-covalent interactions (NCI), reduced density gradient (RDG), electron localization function (ELF), and electron density have been used to describe the nature of non-covalent interactions and electron clouds present in the HAMP crystal.