| CAS Number | 675103-36-3 |
| Catalog Number | AG01E510(AGN-PC-0TOL10) |
| Chemical Name | BAY678 |
| IUPAC Name | 5-[(6R)-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-/m1/s1 |
| InChI Key | PGIVGIFOWOVINL-GOSISDBHSA-N |
| MDL Number | MFCD29924806 |
| Molecular Formula | C20H15F3N4O2 |
| Molecular Weight | 400.3539 |
| SMILES | O=C1N(C2=CC(C(F)(F)F)=CC=C2)C(C)=C(C(C)=O)[C@@H](C3=CN=C(C#N)C=C3)N1 |
| Synonyms | CHEMBL3617968,
BAY-678,
5-[(6r)-5-Ethanoyl-4-Methyl-2-Oxidanylidene-3-[3-(Trifluoromethyl)phenyl]-1,6-Dihydropyrimidin-6-Yl]pyridine-2-Carbonitrile,
675103-36-3,
BAY678,
SCHEMBL1245297,
BAY 678,
BDBM50120426,
AKOS034831595,
ZINC115645992,
HY-111457A,
BAY-678, >=98% (HPLC),
CS-0041053,
5-[(4R)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile,
JJS,
PGIVGIFOWOVINL-GOSISDBHSA-N,
|
| 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