Experimental and theoretical studies on the reactions of 1-amino-5-benzoyl-4-phenyl-1<Emphasis Type="Italic">H</Emphasis>-pyrimidine-2-one/-thione compounds with ethyl acetoacetate |
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Authors: | Zülbiye Önal Ismail Yildirim Fatma Kandemirli Taner Arslan |
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Institution: | (1) Department of Chemistry, Erciyes University, 38039 Kayseri, Turkey;(2) Department of Chemistry, Kocaeli University, 41300 Izmit, Turkey;(3) Department of Chemistry, Eskişehir Osmangazi University, 26480 Eskişehir, Turkey; |
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Abstract: | The reaction of 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one/-thione (1a,b) with ethyl acetoacetate (EA) afforded moderate to good yields (59–63%) of ethyl 2-methyl-4-(4-methylbenzoyl)-5-(4-methylphenyl)-7-oxo/-thioxo-3,3a-dihydropyrazolo1,5-c]pyrimidine-3-carboxylate
(2a,b). The newly synthesized compounds were characterized by elemental analyses, IR, 1H and 13C NMR spectral data. All were compared with their previous analogues. The reaction mechanism of 1 with EA was studied by means of the B3LYP/6-31G(d,p) method. In addition, for reactants Fukui functions were performed using
the data calculated with the Becke3–Lee–Yang–Parr (B3LYP) hybrid function. |
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