5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-((difluoromethyl)thio)phenyl)-6-methyl-2-oxo-, methyl ester
Basic information
- CAS
118201-39-1- Standard SMILES
COC(=O)C1=C(C)NC(=O)NC1c1ccccc1SC(F)F- InChIKey
MTBJOORKGGSVKR-UHFFFAOYSA-N- Molecular formula
- C14H14F2N2O3S
- Average molar mass
- 328.34 g/mol
- Monoisotopic mass
- 328.06931981
Names & identifiers
- Preferred name
- 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-((difluoromethyl)thio)phenyl)-6-methyl-2-oxo-, methyl ester
- IUPAC
- methyl 4-[2-(difluoromethylsulfanyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Names & synonyms
118201-39-15-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-((difluoromethyl)thio)phenyl)-6-methyl-2-oxo-, methyl ester2-Oxo-4-(2'-difluoromethylthiophenyl)-5-methoxycarbonyl-6-methyl-1,2,3,4-tetrahydropyrimidineRefChem:304828Methyl 4-(2-((difluoromethyl)thio)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylateSCHEMBL7343166DTXSID10922628MTBJOORKGGSVKR-UHFFFAOYSA-NMethyl 6-{2-[(difluoromethyl)sulfanyl]phenyl}-2-hydroxy-4-methyl-1,6-dihydropyrimidine-5-carboxylate
Database identifiers
- CAS
118201-39-1- PubChem CID
- 3088554
- DTXSID
DTXSID10922628
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 485
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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