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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC(=CC=C1)CN2C3=C(N=C2NC4CCCCC4)N(C(=O)N(C3=O)C)C |
|---|---|
| IUPAC Name | 8-(cyclohexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione |
| InChIKey | DNWBPKBVPMRGAY-UHFFFAOYSA-N |
| INCHI | 1S/C21H27N5O2/c1-14-8-7-9-15(12-14)13-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)22-16-10-5-4-6-11-16/h7-9,12,16H,4-6,10-11,13H2,1-3H3,(H,22,23) |
| Molecular Weight | 381.5 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Alkaloids and derivatives Toluenes Secondary alkylarylamines Pyrimidones Aminoimidazoles N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Ureas Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Secondary aliphatic/aromatic amine - Toluene - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Aminoimidazole - Benzenoid - Vinylogous amide - Azole - Imidazole - Heteroaromatic compound - Urea - Lactam - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
| External Descriptors | Not available |
| Molecular Weight | 381.500 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 381.216 Da |
| Monoisotopic Mass | 381.216 Da |
| Topological Polar Surface Area | 70.500 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 593.000 |
| 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 |
![8-(cyclohexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione , CAS No.359901-51-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)