| CAS Number | 1820664-83-2 |
| Catalog Number | AG00I0PR(AGN-PC-0WOCDN) |
| Chemical Name | Benzyl N-[5-bromo-2-(methylsulfanyl)pyrimidin-4-yl]carbamate |
| IUPAC Name | benzyl N-(5-bromo-2-methylsulfanylpyrimidin-4-yl)carbamate |
| InChI | InChI=1S/C13H12BrN3O2S/c1-20-12-15-7-10(14)11(16-12)17-13(18)19-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16,17,18) |
| InChI Key | QZSFBWCTRVQQJO-UHFFFAOYSA-N |
| MDL Number | MFCD28397255 |
| Molecular Formula | C13H12BrN3O2S |
| Molecular Weight | 354.2223 |
| SMILES | CSC1=NC(NC(OCC2=CC=CC=C2)=O)=C(Br)C=N1 |
| Synonyms | 1820664-83-2,
Benzyl (5-bromo-2-(methylthio)pyrimidin-4-yl)carbamate,
BENZYL N-[5-BROMO-2-(METHYLSULFANYL)PYRIMIDIN-4-YL]CARBAMATE,
ZINC217044835,
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| Complexity | 316 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 352.983g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 354.222g/mol |
| Monoisotopic Mass | 352.983g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 89.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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