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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | C1=CC(=CC=C1N2C(=C(C(=NC2=O)CN3C=NC=N3)C#N)N)Cl |
|---|---|
| IUPAC Name | 6-amino-1-(4-chlorophenyl)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carbonitrile |
| InChIKey | WFNNTEWBUJMZOD-UHFFFAOYSA-N |
| INCHI | 1S/C14H10ClN7O/c15-9-1-3-10(4-2-9)22-13(17)11(5-16)12(20-14(22)23)6-21-8-18-7-19-21/h1-4,7-8H,6,17H2 |
| Isómeros SMILES | C1=CC(=CC=C1N2C(=C(C(=NC2=O)CN3C=NC=N3)C#N)N)Cl |
| PubChem CID | 1475763 |
| Peso molecular | 327.73 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidones |
| Alternative Parents | Chlorobenzenes Aminopyrimidines and derivatives Hydropyrimidines Aryl chlorides Triazoles Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aminopyrimidine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Carbonitrile - Nitrile - Hydrocarbon derivative - Organohalogen compound - Organochloride - Amine - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Organic oxide - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Peso molecular | 327.730 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 327.064 Da |
| Monoisotopic Mass | 327.064 Da |
| Topological Polar Surface Area | 113.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 599.000 |
| 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 |
