Synthesis and INSILICO Evaluation of Methyl-4(-4-substituted phenyl)-2-oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxylate Derivatives

saritha karnati; pujitha kamarthi; Navya sree midde; sahara mogal; Anusha n

Synthesis and INSILICO Evaluation of Methyl-4(-4-substituted phenyl)-2-oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxylate Derivatives

Author(s)	saritha karnati, pujitha kamarthi, Navya sree midde, sahara mogal, Anusha n
Country	India
Abstract	Pyrimidine derivatives are an important class of heterocyclic compounds known for their diverse pharmacological activities. In the present study, a series of methyl-4-(4-substituted phenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives (1–5) were synthesized through a condensation reaction involving ethyl acetoacetate, thiourea, substituted aromatic aldehydes, glacial acetic acid, and ethanol. The synthesized compounds were obtained in good yields ranging from 65–90%. Structural characterization of the compounds was carried out using physicochemical parameters, thin layer chromatography (TLC), and Infrared (IR) spectroscopy. The ir spectra showed characteristic absorption bands corresponding to C–H (3108–3110 cm⁻¹), C=C (1440–1630 cm⁻¹), C=N (1660–1699 cm⁻¹), and aromatic C–H (672–698 cm⁻¹), confirming the successful formation of the pyrimidine scaffold. To further understand the biological potential of the synthesized derivatives, Insilico studies were performed using computational tools such as molinspiration, swissadme, and pyrx for molecular docking analysis. The calculated molecular descriptors revealed that all synthesized compounds obeyed lipinski’s rule of five, indicating favorable drug-likeness and good oral bioavailability. The derivatives exhibited milogp values ranging from 1.12 to 2.67, topological polar surface area (TPSA) values between 67.43–96.89 å², and molecular weights from 245.56–292.29, along with acceptable numbers of hydrogen bond donors and acceptors and no lipinski rule violations. These properties suggest good absorption potential and suitable pharmacokinetic profiles.furthermore, molecular docking studies were carried out against the sars-cov-2 3cl protease, using tegafur as a reference drug. Among the synthesized compounds, compound 5 exhibited the highest binding affinity and favorable interactions with the target protein, indicating promising antiviral potential. Overall, the findings highlight the medicinal significance of pyrimidine derivatives and suggest their potential as lead molecules for future antiviral drug development.
Keywords	Lipinski rule five,Bioavailability, Insilico evaluation,Binding affinity, Drug likeness, Thin Layer Chromatography, Infrared Spectroscopy, Pharmacokinetics, Molecular docking, Molecular discriptors
Field	Chemistry
Published In	Volume 7, Issue 3, May-June 2026
Published On	2026-06-14

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Synthesis and INSILICO Evaluation of Methyl-4(-4-substituted phenyl)-2-oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxylate Derivatives

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