| CAS Number | 1193687-85-2 |
| Catalog Number | AG01BRPO(AGN-PC-0WP1FX) |
| Chemical Name | 2-Des(5-methyl-1,3,4-oxadiazole-2-carboxamide) (E)-2-(N,N-Dimethylformimidamide) Raltegravir |
| IUPAC Name | 2-[2-(dimethylaminomethylideneamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide |
| InChI | InChI=1S/C19H24FN5O3/c1-19(2,22-11-24(3)4)18-23-14(15(26)17(28)25(18)5)16(27)21-10-12-6-8-13(20)9-7-12/h6-9,11,26H,10H2,1-5H3,(H,21,27) |
| InChI Key | MEBOBLUKSXGASS-UHFFFAOYSA-N |
| Molecular Formula | C19H24FN5O3 |
| Molecular Weight | 389.4240 |
| SMILES | FC1=CC=C(CNC(C(N=C(C(C)(/N=CN(C)C)C)N2C)=C(O)C2=O)=O)C=C1 |
| Synonyms | 1193687-85-2,
N'-{2-[4-({[(4-fluorophenyl)methyl]amino}(hydroxy)methylidene)-1-methyl-5,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl]propan-2-yl}-N,N-dimethylmethanimidamide,
UNII-UTE3M7YGV6,
UTE3M7YGV6,
Raltegravir potassium impurity B [EP],
DES(5-methyl-1,3,4-oxadiazole-2-carboxamide)-((E)-dimethylaminomethyleneamino)raltegravir,
2-(2-((E)-((Dimethylamino)methylidene)amino)propan-2-yl)-N-((4-fluorophenyl)methyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide,
|
| Complexity | 706 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 389.186g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 389.431g/mol |
| Monoisotopic Mass | 389.186g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 97.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number