| CAS Number | 1065075-61-7 |
| Catalog Number | AG00HATP |
| Chemical Name | 2-(Methylthio)-4-(phenethylamino)pyrimidine-5-carboxylic acid |
| IUPAC Name | 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carboxylic acid |
| InChI | InChI=1S/C14H15N3O2S/c1-20-14-16-9-11(13(18)19)12(17-14)15-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,18,19)(H,15,16,17) |
| InChI Key | QWKBQKIVEFHTIO-UHFFFAOYSA-N |
| MDL Number | MFCD11100918 |
| Molecular Formula | C14H15N3O2S |
| Molecular Weight | 289.3528 |
| SMILES | CSC1=NC(NCCC2=CC=CC=C2)=C(C=N1)C(O)=O |
| Synonyms | 2-(METHYLTHIO)-4-(PHENETHYLAMINO)PYRIMIDINE-5-CARBOXYLIC ACID,
1065075-61-7,
CTK7B5439,
DTXSID80651791,
AR3305,
MFCD11100918,
ZINC20385539,
AS-45577,
2-(Methylsulfanyl)-4-[(2-phenylethyl)amino]pyrimidine-5-carboxylic acid,
|
| Complexity | 311 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.353g/mol |
| Monoisotopic Mass | 289.088g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number