| CAS Number | 1065075-64-0 |
| Catalog Number | AG00HATQ |
| Chemical Name | 2-(Methylthio)-4-(4-(trifluoromethyl)phenylamino)pyrimidine-5-carboxylic acid |
| IUPAC Name | 2-methylsulfanyl-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid |
| InChI | InChI=1S/C13H10F3N3O2S/c1-22-12-17-6-9(11(20)21)10(19-12)18-8-4-2-7(3-5-8)13(14,15)16/h2-6H,1H3,(H,20,21)(H,17,18,19) |
| InChI Key | OPYHQOTZSQNMFL-UHFFFAOYSA-N |
| MDL Number | MFCD11100919 |
| Molecular Formula | C13H10F3N3O2S |
| Molecular Weight | 329.2976 |
| SMILES | CSC1=NC(NC2=CC=C(C=C2)C(F)(F)F)=C(C=N1)C(O)=O |
| Synonyms | 2-(METHYLTHIO)-4-(4-(TRIFLUOROMETHYL)PHENYLAMINO)PYRIMIDINE-5-CARBOXYLIC ACID,
1065075-64-0,
2-(Methylthio)-4-((4-(trifluoromethyl)phenyl)amino)pyrimidine-5-carboxylic acid,
CTK7B5434,
AR3308,
MFCD11100919,
ZINC35287584,
AKOS027334981,
AS-45578,
|
| Complexity | 389 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 329.045g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 329.297g/mol |
| Monoisotopic Mass | 329.045g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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Certificate of Analysis
Lot Number