Computational Quantum Chemical with Biological Studies on Uracil-5-Tertiary Sulfonamides

Aims: To study Computational Quantum Chemical (CQC), Pharmacokinetic and other biological components are listed in pairs of Uracil-5-Tertiary Sulfonamides “5-(4-(2,3-dihydrobenzo [b] [1,4]dioxine-2-carbonyl)piperazin-1-yl)sulfonyl)pyrimidine-2,4(1H, 3H)-dione ” (I) and “N-butyl-N-methyl-2,4-dioxo-1,2,3,4 -tetrahydropyrimidine-5-sulfonamide ” (II).

Methodology: NMR (1H, 13C), FT-Raman, FT-IR, and UV-Vis spectral chemical data were calculated and reported. DFT values ​​for both combinations (I and II) were calculated using B3LYP / 6-31 + G (d, p) and B3LYP / 6-311 + G (2d, p). NMR chemical modification was calculated using the independent atomic orbital measurement method (GIAO). UV-Vis display is also calculated using the same basic sets.

Conclusion: The limits of Hyperpolarizability, HOMO and LUMO are listed. Pharmacokinetic properties (ADMET), drug similarity, bioactivity school, logP, pKa calculated using Molinspiration, pkCSM, Swiss ADME, Chem Axon.