1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chloro-4-fluorophenyl)ethenyl)-1,3-diethyl-7-methyl-,(E)-
Basic information
- CAS
155271-98-0- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccc(F)c(Cl)c3)n2C)n(CC)c1=O- InChIKey
AYWHDMAWPYKXNU-VQHVLOKHSA-N- Molecular formula
- C18H18ClFN4O2
- Average molar mass
- 376.8 g/mol
- Monoisotopic mass
- 376.1102317
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chloro-4-fluorophenyl)ethenyl)-1,3-diethyl-7-methyl-,(E)-
- IUPAC
- 8-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Names & synonyms
155271-98-01H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chloro-4-fluorophenyl)ethenyl)-1,3-diethyl-7-methyl-,(E)-RefChem:1058431(E)-8-(3-Chloro-4-fluorostyryl)-1,3-diethyl-7-methylxanthineSCHEMBL7311451
Database identifiers
- CAS
155271-98-0- PubChem CID
- 6448944
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 590
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Compound notes
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