1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)ethenyl)-1,3-diethyl-, (E)-
Basic information
- CAS
155271-52-6- Standard SMILES
CCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)cc3Br)nc2n(CC)c1=O- InChIKey
DSAOORGLQRANBW-BQYQJAHWSA-N- Molecular formula
- C19H21BrN4O4
- Average molar mass
- 449.3 g/mol
- Monoisotopic mass
- 448.07462
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)ethenyl)-1,3-diethyl-, (E)-
- IUPAC
- 8-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)eth enyl)-1,3-diethyl-, (E)-
- Molecular formula
- C19H21BrN4O4
- Molecular weight
- 449.3
Names & synonyms
155271-52-61H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)ethenyl)-1,3-diethyl-, (E)-RefChem:1058400(E)-8-(2-Bromo-4,5-dimethoxystyryl)-1,3-diethylxanthine(E)-8-(2-(2-Bromo-4,5-dimethoxyphenyl)ethenyl)-1,3-diethyl-3,7-dihydro-1H-purine-2,6-dioneDSAOORGLQRANBW-BQYQJAHWSA-N8-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dioneSCHEMBL73053911H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2-bromo-4,5-dimethoxyphenyl)eth enyl)-1,3-diethyl-, (E)-1H-Purine-2,6-dione, 8-[2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-, (E)- (9CI)
Database identifiers
- CAS
155271-52-6- PubChem CID
- 6448898
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 87.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 619
Physicochemical properties
- Boiling point
- 643.6 · 643.6±65.0 °C(Predicted)
- Density
- 1.47 · 1.470±0.06 g/cm3(Predicted)
- pka
- 7.77 · 7.77±0.70(Predicted)
Related reactions
3 records
Compound notes
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