Yekeler, Huelya’s team published research in Journal of Molecular Structure: THEOCHEM in 713 | CAS: 608-34-4

Journal of Molecular Structure: THEOCHEM published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C21H37BO, Synthetic Route of 608-34-4.

Yekeler, Huelya published the artcileProtomeric tautomerisms of N-methylated pyrimidine bases, Synthetic Route of 608-34-4, the publication is Journal of Molecular Structure: THEOCHEM (2005), 713(1-3), 201-206, database is CAplus.

Tautomerisms of N1-Me, N3-Me, and N1, N3-dimethyl derivatives of uracil, 5-fluorouracil and thymine have been examined in the gas phase and in water. Geometry optimizations were carried out at the HF/6-31G**, HF/6-31+G** and B3LYP/6-31+G** levels. Also, single-point MP2/6-31+G** calculations were performed on the HF/6-31+G** optimized geometries. The influence of the solvent was examined from the self-consistent reaction field (SCRF) calculations Analyzing the results, only attachment of fluorine atom at position 5 of N1-Me uracil changes the order of the stabilities of the tautomers.

Journal of Molecular Structure: THEOCHEM published new progress about 608-34-4. 608-34-4 belongs to pyrimidines, auxiliary class Pyrimidine,Amide, name is 3-Methylpyrimidine-2,4(1H,3H)-dione, and the molecular formula is C21H37BO, Synthetic Route of 608-34-4.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia