Abstract The molecule 2-(5-amino-2-methylanilino)-4-(3-pyridyl)pyrimidine was acquired out theoretically by using various computational tools to analyse its geometry B3LYP/ 6-3 11 ++ G (d, p) and electronic properties (TD-DFT). The several reactive descriptors attained from the FMO analysis expect the nature of sensitivity of the compound. MESP were used to recognise the nucleophilic and electrophilic regions of the molecule, adding information on reactivity. The chemical implication of the molecule was explained using ELF, LOL with contour maps. Binding energy and intermolecular energy values indicate that the title compound possesses antineoplastic properties through tyrosine Kinase inhibitor, tumour suppressor, AIDS- related Human gamma herpesvirus 8 (HHV8) and platelet activating factor α antagonist. The drug likeness factors were calculated to comprehend the biological assets of the title molecule.