| CAS Number | 2117404-84-7 |
| Catalog Number | AG01E3RG |
| Chemical Name | (S)-5-(5-Acetyl-6-methyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidin-4-yl)picolinonitrile |
| IUPAC Name | 5-[(6S)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile |
| InChI | InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m0/s1 |
| InChI Key | PGIVGIFOWOVINL-SFHVURJKSA-N |
| MDL Number | MFCD30146413 |
| Molecular Formula | C20H15F3N4O2 |
| Molecular Weight | 400.3539 |
| SMILES | C(C)(=O)C=1[C@@H](NC(N(C1C)C1=CC(=CC=C1)C(F)(F)F)=O)C=1C=CC(=NC1)C#N |
| Synonyms | BAY-677,
2117404-84-7,
BAY-678,
BAY677,
SCHEMBL4179543,
BAY 677,
675103-36-3,
AKOS034831615,
ZINC115645995,
NCGC00481106-01,
BAY-677, >=98% (HPLC),
HY-111457,
CS-0041052,
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile,
|
| Complexity | 755 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 400.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 400.361g/mol |
| Monoisotopic Mass | 400.115g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 86.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number