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

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 has 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. © 2003 MAIK "Nauka/Interperiodica".

Authors
Belsky V.K.1 , Stash A.I.1 , Koval'chukova O.V. 2 , Strashnova S.B. 2 , Shebaldina L.S. 2 , Zaǐtsev B.E. 2 , Pleshakov V.G. 2
Editors
-
Publisher
-
Number of issue
4
Language
English
Pages
606-609
Status
Published
Department
-
Number
-
Volume
48
Year
2003
Organizations
  • 1 Karpov Res. Inst. of Phys. Chemistry, State Scientific Center, ul. Vorontsovo pole 10, Moscow, 103064, Russian Federation
  • 2 Russ. Univ. of People's Friendship, ul. Miklukho-Maklaya 6, Moscow, 117198, Russian Federation
Keywords
6 methyl 5 acetyl 4 alpha furylketo 1,2,3,6 tetrahydropyrimidine; 6 methyl 5 acetyl 4 gamma bromophenyl 2 thio 1,2,3,6 tetrahydropyrimidine; amide; pyrimidine derivative; unclassified drug; article; chemical reaction; chemical structure; crystal structure; evaluation; infrared spectrometry; mathematical computing; quantum chemistry; synthesis; X ray diffraction
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/55/