| Sonrisas canónicas | COC(=O)C1=C(C(=O)NC(=O)N1)F |
|---|---|
| IUPAC Name | methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate |
| InChIKey | HVRPGESTLCRKKH-UHFFFAOYSA-N |
| INCHI | 1S/C6H5FN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12) |
| Isómeros SMILES | COC(=O)C1=C(C(=O)NC(=O)N1)F |
| CAS alternativo | 1996-54-9 |
| PubChem CID | 248054 |
| Número NSC | 64333 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | 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 Halopyrimidines Aryl fluorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Methyl esters Ureas Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Methyl ester - Vinylogous halide - Vinylogous amide - Lactam - Carboxylic acid ester - Urea - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Descripción | 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 |
| Peso molecular | 188.110 g/mol |
|---|---|
| XLogP3 | -0.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 188.023 Da |
| Monoisotopic Mass | 188.023 Da |
| Topological Polar Surface Area | 84.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 323.000 |
| 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 |
