Synthesis, spectral characterization, intramolecular interactions, electronic nonlinear optical response and molecular docking studies of ethyl-6-methyl-4-(3-(1-methyl-1H-pyrrole-2-carboxamido)phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

A novel donor-acceptor type of ethyl-6-methyl-4-(3-(1-methyl-1H-pyrrole-2-carboxamido)phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (POPC) was designed and synthesized by biginelli condensation and coupling process. The structural analysis performed by C-13-NMR and H-1-NMR Spectrum validates the expected product formation. FT-Raman and FT-IR spectral data were compared to simulated wavenumbers using the B3LYP/6-31G(d,p) level of theory. The POPC molecule has a six-fold higher first hyperpolarizability (beta(0)) than urea, which reveals a good optical behaviour of this novel molecule. The optical band gap between the valence band and conduction band has also been measured, and the molecular electrostatic potential has been examined using DFT calculations. The POPC molecule has good drug-likeness properties. Penicillium chryogenum has a good binding affinity with the POPC molecule. (C) 2022 Published by Elsevier B.V.