| CAS Number | 1956322-14-7 |
| Catalog Number | AG01DG96 |
| Chemical Name | Benzyl 4-(dimethylamino)-2-(methylsulfonyl)-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate |
| IUPAC Name | benzyl 4-(dimethylamino)-2-methylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate |
| InChI | InChI=1S/C19H24N4O4S/c1-22(2)17-15-9-11-23(19(24)27-13-14-7-5-4-6-8-14)12-10-16(15)20-18(21-17)28(3,25)26/h4-8H,9-13H2,1-3H3 |
| InChI Key | PVIOTFCZVVYSSJ-UHFFFAOYSA-N |
| MDL Number | MFCD29917117 |
| Molecular Formula | C19H24N4O4S |
| Molecular Weight | 404.4833 |
| SMILES | CN(C)c1nc(nc2CCN(CCc12)C(=O)OCc1ccccc1)S(C)(=O)=O |
| Synonyms | Benzyl 4-(dimethylamino)-2-(methylsulfonyl)-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate,
1956322-14-7,
MFCD29917117,
AKOS027256559,
ZINC306145225,
TZ001195,
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| Complexity | 630 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 404.152g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 404.485g/mol |
| Monoisotopic Mass | 404.152g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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