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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC=C(C=C1)N2CC(CN3C2=NC4=C3C(=O)N(C(=O)N4C)C)O |
|---|---|
| IUPAC Name | 7-hydroxy-1,3-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione |
| InChIKey | ZCEXTPQHUUJXGV-UHFFFAOYSA-N |
| INCHI | 1S/C17H19N5O3/c1-10-4-6-11(7-5-10)21-8-12(23)9-22-13-14(18-16(21)22)19(2)17(25)20(3)15(13)24/h4-7,12,23H,8-9H2,1-3H3 |
| Molecular Weight | 341.4 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines - Tertiary alkylarylamines |
| Direct Parent | Alkyldiarylamines |
| Alternative Parents | Xanthines 6-oxopurines Alkaloids and derivatives Aniline and substituted anilines Toluenes Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Secondary alcohols Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyldiarylamine - Xanthine - 6-oxopurine - Purinone - Purine - Imidazopyrimidine - Alkaloid or derivatives - Aniline or substituted anilines - Pyrimidone - Toluene - Benzenoid - N-substituted imidazole - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Vinylogous amide - Imidazole - Lactam - Urea - Secondary alcohol - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. |
| External Descriptors | Not available |
| Molecular Weight | 341.400 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 341.149 Da |
| Monoisotopic Mass | 341.149 Da |
| Topological Polar Surface Area | 81.900 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 564.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![7-hydroxy-1,3-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione , CAS No.80248-90-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)