| CAS Number | 1033194-60-3 |
| Catalog Number | AG00HA1G(AGN-PC-0WBOFE) |
| Chemical Name | 2-(Methylthio)-4-(P-tolylamino)pyrimidine-5-carboxylic acid |
| IUPAC Name | 4-(4-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylic acid |
| InChI | InChI=1S/C13H13N3O2S/c1-8-3-5-9(6-4-8)15-11-10(12(17)18)7-14-13(16-11)19-2/h3-7H,1-2H3,(H,17,18)(H,14,15,16) |
| InChI Key | BLPDCHRUEBNPNH-UHFFFAOYSA-N |
| MDL Number | MFCD11040521 |
| Molecular Formula | C13H13N3O2S |
| Molecular Weight | 275.3262 |
| SMILES | CSC1=NC(NC2=CC=C(C)C=C2)=C(C=N1)C(O)=O |
| Synonyms | 2-(METHYLTHIO)-4-(P-TOLYLAMINO)PYRIMIDINE-5-CARBOXYLIC ACID,
1033194-60-3,
DTXSID40651792,
4867AH,
AR3275,
MFCD11040521,
ZINC20385557,
AS-45567,
4-(4-Methylanilino)-2-(methylsulfanyl)pyrimidine-5-carboxylic acid,
C13H13N3O2S,
|
| Complexity | 308 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 275.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 275.326g/mol |
| Monoisotopic Mass | 275.073g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
Lot Number