| Canonical Smiles | CN1C(=O)C(C(=O)N(C1=O)C)C2=CC=CC=C2 |
|---|---|
| IUPAC Name | 1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione |
| InChIKey | UGFMJBRXTRUGJC-UHFFFAOYSA-N |
| INCHI | 1S/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3 |
| Isomeric SMILES | CN1C(=O)C(C(=O)N(C1=O)C)C2=CC=CC=C2 |
| PubChem CID | 81873 |
| Molecular Weight | 232.23 |
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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 | Pyrimidones |
| Direct Parent | Barbituric acid derivatives |
| Alternative Parents | N-acyl ureas Diazinanes Benzene and substituted derivatives 1,3-dicarbonyl compounds Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Barbiturate - N-acyl urea - Ureide - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - 1,3-dicarbonyl compound - Dicarboximide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. |
| External Descriptors | Not available |
| Molecular Weight | 232.230 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 232.085 Da |
| Monoisotopic Mass | 232.085 Da |
| Topological Polar Surface Area | 57.700 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 337.000 |
| 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 |
