Basic information
- Standard SMILES
CSc1cc(C#N)ccc1[C@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C1C#N- InChIKey
DPLUIKAOFGLVPO-LJQANCHMSA-N- Molecular formula
- C21H15F3N4OS
- Average molar mass
- 428.4 g/mol
Names & identifiers
- Preferred name
- (4S)-4-[4-Cyano-2-(methylsulfanyl)phenyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
- IUPAC
- (6S)-6-(4-cyano-2-methylsulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
Names & synonyms
(4S)-4-[4-Cyano-2-(methylsulfanyl)phenyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carbonitrileSCHEMBL123237BDBM189822US9174997, 41
Database identifiers
- PubChem CID
- 44133231
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 808
Related reactions
4 records
Compound notes
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