| Canonical Smiles | C1=CC=C(C=C1)C2C(=O)NC(=O)NC2=O |
|---|---|
| IUPAC Name | 5-phenyl-1,3-diazinane-2,4,6-trione |
| InChIKey | HTEHILLCBQWTLP-UHFFFAOYSA-N |
| INCHI | 1S/C10H8N2O3/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5,7H,(H2,11,12,13,14,15) |
| Molecular Weight | 204.18 |
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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 | 204.180 g/mol |
|---|---|
| XLogP3 | 0.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 204.053 Da |
| Monoisotopic Mass | 204.053 Da |
| Topological Polar Surface Area | 75.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 288.000 |
| 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 |
