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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCN(CC)CCNC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)NC(=O)N2C |
|---|---|
| IUPAC Name | 7-[(2-chlorophenyl)methyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione |
| InChIKey | QBVBTPOOEZQVCN-UHFFFAOYSA-N |
| INCHI | 1S/C19H25ClN6O2/c1-4-25(5-2)11-10-21-18-22-16-15(17(27)23-19(28)24(16)3)26(18)12-13-8-6-7-9-14(13)20/h6-9H,4-5,10-12H2,1-3H3,(H,21,22)(H,23,27,28) |
| Molecular Weight | 404.9 |
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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 Secondary alkylarylamines Pyrimidones Chlorobenzenes Aminoimidazoles Aryl chlorides N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Organochlorides Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Chlorobenzene - Halobenzene - Pyrimidone - Secondary aliphatic/aromatic amine - Aminoimidazole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Lactam - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen 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 | 404.900 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Exact Mass | 404.173 Da |
| Monoisotopic Mass | 404.173 Da |
| Topological Polar Surface Area | 82.500 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 561.000 |
| 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 |
![7-(2-Chlorobenzyl)-8-{[2-(diethylamino)ethyl]amino}-3-methyl-3,7-dihydro-1H-purine-2,6-dione , CAS No.476482-11-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)