Quantum chemical studies on structure of 2-amino-5-nitropyrimidine

► The predicted first hyperpolarizability suggests that the title compound have non-linear optical properties. ► Recently the pyrimidine derivatives are used in chemotherapy of AIDS. ► Several thermodynamic properties of 2A5NP have been obtained. ► The lowering of HOMO-LUMO energy gap explains the eventual charge transfer interactions taking place within the molecule.