Basic information
- CAS
1065075-64-0- Standard SMILES
CSc1ncc(C(=O)O)c(Nc2ccc(C(F)(F)F)cc2)n1- InChIKey
OPYHQOTZSQNMFL-UHFFFAOYSA-N- Molecular formula
- C13H10F3N3O2S
- Average molar mass
- 329.3 g/mol
- Monoisotopic mass
- 329.04458223
Names & identifiers
- Preferred name
- 2-(Methylthio)-4-(4-(trifluoromethyl)phenylamino)pyrimidine-5-carboxylic acid
- IUPAC
- 2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
- English name
- 2-(Methylthio)-4-(4-(trifluoromethyl)phenylamino)pyrimidine-5-carboxylic acid
- Molecular formula
- C13H10F3N3O2S
- Molecular weight
- 329.3
Names & synonyms
1065075-64-02-(METHYLTHIO)-4-(4-(TRIFLUOROMETHYL)PHENYLAMINO)PYRIMIDINE-5-CARBOXYLIC ACID2-(Methylthio)-4-((4-(trifluoromethyl)phenyl)amino)pyrimidine-5-carboxylic acidMFCD111009192-(Methylthio)-4-((4-(trifluoromethyl)phenyl)amino)pyrimidine-5-carboxylicacid2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acidDTXSID101136336AR3308AKOS027334981SB58401AS-45578CS-0172672
Show more names
5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-[[4-(trifluoromethyl)phenyl]amino]-
F3064822-(Methylsulfanyl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid2-(Methylthio)-4-[[4-(trifluoromethyl)phenyl]amino]-5-pyrimidinecarboxylic acid
Database identifiers
- CAS
1065075-64-0- PubChem CID
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 389
Physicochemical properties
- Boiling point
- 470.7 · 470.7±45.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 1.04 · 1.04±0.36(Predicted)
Chemistry & industry
Suppliers1 total
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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