| CAS Number | 949285-85-2 |
| Catalog Number | AG019ZYH |
| Chemical Name | 2-tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid |
| IUPAC Name | 2-tert-butyl-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid |
| InChI | InChI=1S/C11H16N2O2S/c1-6-7(9(14)15)8(16-5)13-10(12-6)11(2,3)4/h1-5H3,(H,14,15) |
| InChI Key | YHHWYPQKCGFSCI-UHFFFAOYSA-N |
| MDL Number | MFCD10496704 |
| Molecular Formula | C11H16N2O2S |
| Molecular Weight | 240.3219 |
| SMILES | CSC1=C(C(O)=O)C(C)=NC(C(C)(C)C)=N1 |
| Synonyms | 2-tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid,
949285-85-2,
ZINC12981408,
AKOS033871338,
MCULE-3590188933,
NE14759,
RP28431,
Z235348863,
|
| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.093g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.321g/mol |
| Monoisotopic Mass | 240.093g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 88.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number