| Canonical Smiles | C1=C(C(=O)NC(=N1)Cl)Br |
|---|---|
| IUPAC Name | 5-bromo-2-chloro-1H-pyrimidin-6-one |
| InChIKey | GIRDZQOHBHZJCC-UHFFFAOYSA-N |
| INCHI | 1S/C4H2BrClN2O/c5-2-1-7-4(6)8-3(2)9/h1H,(H,7,8,9) |
| Molecular Weight | 209.43 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidones |
| Alternative Parents | 2-halopyrimidines Hydropyrimidines Aryl chlorides Aryl bromides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-halopyrimidine - Halopyrimidine - Pyrimidone - Aryl bromide - Aryl chloride - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 209.430 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 207.904 Da |
| Monoisotopic Mass | 207.904 Da |
| Topological Polar Surface Area | 41.500 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 211.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
