≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
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.
| Canonical Smiles | CN1C(=C(C(=O)N(C1=O)C)C(=O)CC#N)N |
|---|---|
| IUPAC Name | 3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile |
| InChIKey | PTUIMZOFGDTLCJ-UHFFFAOYSA-N |
| INCHI | 1S/C9H10N4O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3,11H2,1-2H3 |
| Isomeric SMILES | CN1C(=C(C(=O)N(C1=O)C)C(=O)CC#N)N |
| PubChem CID | 2363689 |
| Molecular Weight | 222.2 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | Pyrimidones Aminopyrimidines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
| External Descriptors | Not available |
| Molecular Weight | 222.200 g/mol |
|---|---|
| XLogP3 | -0.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 222.075 Da |
| Monoisotopic Mass | 222.075 Da |
| Topological Polar Surface Area | 108.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 457.000 |
| 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 |
