≥90% 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 | CC(=O)C1=CN(C(=O)N(C1=O)CC2=CC=C(C=C2)F)N3CCN(CC3)C |
|---|---|
| IUPAC Name | 5-acetyl-3-[(4-fluorophenyl)methyl]-1-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione |
| InChIKey | NIMNEWNRPQGRMF-UHFFFAOYSA-N |
| INCHI | 1S/C18H21FN4O3/c1-13(24)16-12-23(21-9-7-20(2)8-10-21)18(26)22(17(16)25)11-14-3-5-15(19)6-4-14/h3-6,12H,7-11H2,1-2H3 |
| Isomeric SMILES | CC(=O)C1=CN(C(=O)N(C1=O)CC2=CC=C(C=C2)F)N3CCN(CC3)C |
| PubChem CID | 3396339 |
| Molecular Weight | 360.39 |
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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | Pyrimidones N-methylpiperazines Fluorobenzenes Hydropyrimidines Aryl fluorides Vinylogous amides Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Fluorobenzene - Halobenzene - Pyrimidone - N-methylpiperazine - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - Aryl halide - 1,4-diazinane - Hydropyrimidine - Aryl fluoride - Pyrimidine - Piperazine - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactam - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen 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 | 360.400 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 360.16 Da |
| Monoisotopic Mass | 360.16 Da |
| Topological Polar Surface Area | 64.200 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 608.000 |
| 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 |
