| Canonical Smiles | C1CN(CCC1=O)C2=NC=CC=N2 |
|---|---|
| IUPAC Name | 1-pyrimidin-2-ylpiperidin-4-one |
| InChIKey | ORFPLVFPQNNBST-UHFFFAOYSA-N |
| INCHI | 1S/C9H11N3O/c13-8-2-6-12(7-3-8)9-10-4-1-5-11-9/h1,4-5H,2-3,6-7H2 |
| Isomeric SMILES | C1CN(CCC1=O)C2=NC=CC=N2 |
| PubChem CID | 1478856 |
| Molecular Weight | 177.21 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines - Tertiary alkylarylamines |
| Direct Parent | Dialkylarylamines |
| Alternative Parents | Piperidinones Aminopyrimidines and derivatives Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Dialkylarylamine - Aminopyrimidine - Piperidinone - Piperidine - Pyrimidine - Heteroaromatic compound - Ketone - Cyclic ketone - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. |
| External Descriptors | Not available |
| Melt Point(°C) | 73-75° |
|---|---|
| Molecular Weight | 177.200 g/mol |
| XLogP3 | 0.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 177.09 Da |
| Monoisotopic Mass | 177.09 Da |
| Topological Polar Surface Area | 46.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 179.000 |
| 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 |
