≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)NC3CCCN(C3)C4=CC(=O)N(C(=O)N4CC5=CC=CC=C5C#N)C |
|---|---|
| IUPAC Name | 2-[[6-[[(3R)-1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]amino]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile |
| InChIKey | JHBZCPZIKAFEEU-RUZDIDTESA-N |
| INCHI | 1S/C31H30N8O4/c1-35-28(40)14-26(38(30(35)42)18-23-10-5-3-8-21(23)16-32)34-25-12-7-13-37(20-25)27-15-29(41)36(2)31(43)39(27)19-24-11-6-4-9-22(24)17-33/h3-6,8-11,14-15,25,34H,7,12-13,18-20H2,1-2H3/t25-/m1/s1 |
| Isomeric SMILES | CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N[C@@H]3CCCN(C3)C4=CC(=O)N(C(=O)N4CC5=CC=CC=C5C#N)C |
| PubChem CID | 78358384 |
| Molecular Weight | 578.62 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Dialkylarylamines Pyrimidones Aminopyrimidines and derivatives Aminopiperidines Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzonitrile - Dialkylarylamine - 3-aminopiperidine - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Piperidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Nitrile - Carbonitrile - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
| Molecular Weight | 578.600 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 578.239 Da |
| Monoisotopic Mass | 578.239 Da |
| Topological Polar Surface Area | 144.000 Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 1310.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
