| Canonical Smiles | CCOC(=O)C1=CNC(=O)NC1=O.O |
|---|---|
| IUPAC Name | ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate;hydrate |
| InChIKey | XIELLLWKQHKAQA-UHFFFAOYSA-N |
| INCHI | 1S/C7H8N2O4.H2O/c1-2-13-6(11)4-3-8-7(12)9-5(4)10;/h3H,2H2,1H3,(H2,8,9,10,12);1H2 |
| Molecular Weight | 202.16 |
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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 | Pyrimidinecarboxylic acids and derivatives |
| Direct Parent | Pyrimidinecarboxylic acids |
| Alternative Parents | Hydropyrimidine carboxylic acids and derivatives Pyrimidones Vinylogous amides Heteroaromatic compounds Ureas Lactams Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Hydropyrimidine carboxylic acid derivative - Pyrimidine-5-carboxylic acid - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. |
| External Descriptors | Not available |
| Molecular Weight | 202.160 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 202.059 Da |
| Monoisotopic Mass | 202.059 Da |
| Topological Polar Surface Area | 85.500 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 295.000 |
| 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 | 2 |
