Applied Chemical Engineering

A Modelling of the Pyrimidine Derivatives Synthesis by Copper Oxide Nanoparticles as a Catalyst

Asmaa M. Abdullah

Department of Chemistry, College of Science, Al-Mustansiriyah University, Baghdad, 10045, Iraq

Mohammed Z. Thani

Department of Chemistry, College of Science, Al-Mustansiriyah University, Baghdad, 10045, Iraq

DOI: https://doi.org/10.59429/ace.v9i2.5907

Keywords: metal nano catalyst; pyrimidine derivatives; copper oxide nanoparticles; biginelli reaction; box-behnken design

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Abstract

This research article highlights how Bioactive Pyrimidine Derivatives were synthesized in an environmentally friendly manner via Green Chemistry using Copper Oxide (CuO) NanoParticles (NPs) as recyclable catalysts through the multicombination Biginelli Reaction. The CuO NPs (approximately 18nm) were synthesized efficiently via a cost-effective, simple mechanical mixing/calcination method, with characterization verified with XRD, EDX, FESEM, and FTIR. The one-pot condensation reaction of the three starting reagents (aldehydes, acetylacetone, and urea) was achieved in 30 minutes at 80°C with yields of approximately 90 to 95%, which produced a major compound, (5-acetyl-6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one). Box-Behnken design (BBD) design of experiments together with response surface methodology (RSM) using Design-Expert 13 was performed on the condensation reaction to determine the optimal conditions (1mmol of initial aldehyde, 1mmol of urea, 1mmol of acetylacetone, 0.1g of catalyst) and establish a predictive neural network model with R2=0.8684 and Adeq Precision=7.74. CuO NPs outperformed traditional and existing types of catalysts (CdO NPs and copper acetate), exhibited products with tolerance to a wide range of substituents (H, NO2, OH); additionally, they provided consistent three (3) to four (4) cycles of continuous activity, demonstrating a sustainable, scalable method for producing pharmacologically active dihydropyrimidinones.

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