Basic information
- CAS
85884-03-3- Standard SMILES
Cc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C- InChIKey
NVWRIJAHXFWOBU-UHFFFAOYSA-N- Molecular formula
- C14H14N4O2
- Average molar mass
- 270.29 g/mol
- Monoisotopic mass
- 270.1116757
Names & identifiers
- Preferred name
- 1,3-Dimethyl-8-o-tolyl-3,7-dihydro-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-8-(2-methylphenyl)-7H-purine-2,6-dione
Names & synonyms
NSC293947CHEMBL1093785884-03-3SCHEMBL85961431,3-Dimethyl-8-o-tolyl-3,7-dihydro-purine-2,6-dioneDTXSID40315322BDBM50021006NSC-2939471,3-Dimethyl-8-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
85884-03-3- PubChem CID
- 325366
- DTXSID
DTXSID40315322- ChEMBL
CHEMBL10937- Nikkaji
- J456.755B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 427
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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