X-ray Diffraction Studies of 6-Methyl-5-Acetyl-4-α-Furyl-2-Keto-1,2,3,6-Tetrahydropyrimidine and 6-Methyl-5-Acetyl-4-γ-Bromophenyl-2-Thio-1,2,3,6-Tetrahydropyrimidine

摘要

6-Methyl-5-acetyl-4-α-furyl-2-Keto-1,2,3,6-tetrahydropyrimidine (I) and 6-methyl-5-acetyl-4-γ-bromophenyl-2-thio-1,2,3,6-tetrahydropyrimidine (II) are prepared by the modified Biginelli reaction, and their crystal and molecular structures are studied. It is shown that, in crystals I and II, the pyrimidine ring thas an amide tautomeric form and adopts a sofa conformation. The IR absorption spectra are analyzed, and the stability of the tautomers of the pyrimidine fragments is evaluated using quantum-chemical calculations.