In the present work, various computational tools have been used for the analysis of 2-4‐diamino-6- diallylamino-1,3,5-triazine (DDA-1,3,5T) with the help of density functional theory (DFT) using the B3LYP method at 6-311++G(d, p) and cc-p VDZ basis sets. The analysis of Natural bond orbitals (NBO) helped in studying the interactions between acceptor and donor orbitals for DDA-1,3,5T at 6-311++G(d, p) level. The study of non-covalent interactions helped in analyzing reduced density gradient. The chemical reactivity and selectivity for a local reactivity site have been analyzed using Fukui functions. The topological characteristics such as the Localized Orbital Locator and the Electron Localisation Function of DDA-1,3,5T are studied using Multiwfn software. DFT calculations are carried out to study the molecular electrostatic potential of DDA1,3,5T with the help of the Gaussian09W program.