8-(3,4-Dichloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
Basic information
- CAS
54013-58-0- Standard SMILES
Cn1c(=O)c2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2n(C)c1=O- InChIKey
WRSLFYKLMCIMDK-UHFFFAOYSA-N- Molecular formula
- C13H10Cl2N4O2
- Average molar mass
- 325.15 g/mol
- Monoisotopic mass
- 324.018081
Names & identifiers
- Preferred name
- 8-(3,4-Dichloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
- IUPAC
- 8-(3,4-dichlorophenyl)-1,3-dimethyl-7H-purine-2,6-dione
Names & synonyms
NSC282472CHEMBL1128854013-58-0SCHEMBL515767DTXSID203143938-(3,4-Dichloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dioneBDBM50021005NSC-2824728-(3,4-Dichlorophenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
54013-58-0- PubChem CID
- 323306
- DTXSID
DTXSID20314393- ChEMBL
CHEMBL11288
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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