Synthesis, NMR, electronic properties using DFT study and anticancer activity of 3-methyl-6-(m-tolylamine) quinazolin-4(3H)-one

3-methyl-6-(m-tolylamine) quinazolin-4(3H)-one (MTAQ) was synthesized. Its formation was ascertained with the help ESI mass spectroscopy in conjunction with 1 HNMR spectroscopy. Anticancer activity of MTAQ was measured experimentally, for human carcinoma cell line pertaining to cervix (HeLa). Optimized structure parameters, Frontier molecular orbital (FMO) behavior, non linear optical (NLO) profile, molecular electrostatic potential surface (MESP), Fukui functions (FF) and thermodynamic parameters were evaluated for the molecule of interest employing DFT/B3LYP/6 - 311++ G (d,p) formalism. TD-DFT was made use of to calculate absorption maxima ( lambda max ) of electronic transitions for the molecule in CDCl 3 solvent. Frontier molecular orbitals revealed the origin of UV - Vis spectrum and to comprehend chemical reactivity of the molecule. Good coincidence was noticed between measured and computed structure parameters, UV - Vis spectra, and 1 HNMR signals. Fukui functions helped in identifying electrophilic and nucleophilic centers of MTAQ. The calculations showed that MTAQ exhibits significant NLO activity in addition to predicting existence of intramolecular hydrogen bond.