| CAS Number | 1065075-52-6 |
| Catalog Number | AG00HATM |
| Chemical Name | 4-(Cyclohexylmethylamino)-2-(methylthio)pyrimidine-5-carboxylic acid |
| IUPAC Name | 4-(cyclohexylmethylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid |
| InChI | InChI=1S/C13H19N3O2S/c1-19-13-15-8-10(12(17)18)11(16-13)14-7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,17,18)(H,14,15,16) |
| InChI Key | BQFVQPWTFLTXKO-UHFFFAOYSA-N |
| MDL Number | MFCD11100915 |
| Molecular Formula | C13H19N3O2S |
| Molecular Weight | 281.3739 |
| SMILES | CSC1=NC(NCC2CCCCC2)=C(C=N1)C(O)=O |
| Synonyms | 1065075-52-6,
4-(CYCLOHEXYLMETHYLAMINO)-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXYLIC ACID,
4-((Cyclohexylmethyl)amino)-2-(methylthio)pyrimidine-5-carboxylic acid,
DTXSID90672851,
AR3293,
MFCD11100915,
ZINC35287580,
AS-45573,
4-[(Cyclohexylmethyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylic acid,
|
| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 281.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 281.374g/mol |
| Monoisotopic Mass | 281.12g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number