| Canonical Smiles | CC1=C(C(=O)NC(=N1)C2=CC=CC=C2)Cl |
|---|---|
| IUPAC Name | 5-chloro-4-methyl-2-phenyl-1H-pyrimidin-6-one |
| InChIKey | FSFGWEAQHSZNKB-UHFFFAOYSA-N |
| INCHI | 1S/C11H9ClN2O/c1-7-9(12)11(15)14-10(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14,15) |
| Isomeric SMILES | CC1=C(C(=O)NC(=N1)C2=CC=CC=C2)Cl |
| PubChem CID | 135444464 |
| Molecular Weight | 220.66 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Halopyrimidines |
| Alternative Parents | Pyrimidones Hydropyrimidines Benzene and substituted derivatives Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. 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 | 220.650 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 220.04 Da |
| Monoisotopic Mass | 220.04 Da |
| Topological Polar Surface Area | 41.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 340.000 |
| 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 |
