| CAS Number | 1092970-12-1 |
| Catalog Number | AG01EOSJ(AGN-PC-3H46IK) |
| Chemical Name | Ethyl 4-(2-bromo-4-fluorophenyl)-6-(morpholinomethyl)-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate |
| IUPAC Name | ethyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate |
| InChI | InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26) |
| InChI Key | SQGRDKSRFFUBBU-UHFFFAOYSA-N |
| MDL Number | MFCD30738320 |
| Molecular Formula | C21H22BrFN4O3S |
| Molecular Weight | 509.3918 |
| SMILES | BrC1=C(C=CC(=C1)F)C1N=C(NC(=C1C(=O)OCC)CN1CCOCC1)C=1SC=CN1 |
| Synonyms | Morphothiadin,
1092970-12-1,
CHEMBL3742114,
SCHEMBL11913145,
SCHEMBL17037235,
HY-108917,
CS-0031547,
EC-000.2493,
ethyl 4-(2-bromo-4-fluorophenyl)-6-(morpholinomethyl)-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate,
|
| Complexity | 719 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 508.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 509.394g/mol |
| Monoisotopic Mass | 508.058g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number