| CAS Number | 1204298-69-0 |
| Catalog Number | AG008UIT(AGN-PC-0WR37P) |
| Chemical Name | 6-(Difluoromethyl)-2-(methylthio)pyrimidin-4-ol |
| IUPAC Name | 4-(difluoromethyl)-2-methylsulfanyl-1H-pyrimidin-6-one |
| InChI | InChI=1S/C6H6F2N2OS/c1-12-6-9-3(5(7)8)2-4(11)10-6/h2,5H,1H3,(H,9,10,11) |
| InChI Key | DZDXRTFBLGDDJC-UHFFFAOYSA-N |
| MDL Number | MFCD12827719 |
| Molecular Formula | C6H6F2N2OS |
| Molecular Weight | 192.1864 |
| SMILES | CSC1=NC(C(F)F)=CC(O)=N1 |
| Synonyms | 1204298-69-0,
6-(Difluoromethyl)-2-(methylthio)pyrimidin-4-ol,
6-(difluoromethyl)-2-(methylsulfanyl)pyrimidin-4-ol,
4-HYDROXY-2-(METHYLTHIO)-6-(DIFLUOROMETHYL)PYRIMIDINE,
DTXSID40622341,
ZINC44831875,
AKOS026714375,
AKOS027440045,
C-2422,
6-(difluoromethyl)-2-(methylthio)pyrimidin-4(3H)-one,
F1967-3533,
Z2158595139,
6-(Difluoromethyl)-2-(methylsulfanyl)pyrimidin-4(1H)-one,
|
| Complexity | 262 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.184g/mol |
| Monoisotopic Mass | 192.017g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number