8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione

C18H19ClN4O2 — CID 11111132

IUPAC8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C18H19ClN4O2/c1-4-10-23-17(24)15-16(22(3)18(23)25)20-14(21(15)2)9-8-12-6-5-7-13(19)11-12/h5-9,11H,4,10H2,1-3H3/b9-8+
InChIKeyKPUHIKPUMZDPAD-CMDGGOBGSA-N
MW358.83 g/mol
LogP2.67
Rot. Bonds4

About 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione

8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione (PubChem CID 11111132) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione
PubChem CID11111132
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C18H19ClN4O2/c1-4-10-23-17(24)15-16(22(3)18(23)25)20-14(21(15)2)9-8-12-6-5-7-13(19)11-12/h5-9,11H,4,10H2,1-3H3/b9-8+
InChIKeyKPUHIKPUMZDPAD-CMDGGOBGSA-N
XLogP2.67
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione (CID 11111132) is 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione?
The InChIKey is KPUHIKPUMZDPAD-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-4-10-23-17(24)15-16(22(3)18(23)25)20-14(21(15)2)9-8-12-6-5-7-13(19)11-12/h5-9,11H,4,10H2,1-3H3/b9-8+.
What are the key properties of 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione?
8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione has a molecular weight of 358.83 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-chlorophenyl)ethenyl]-3,7-dimethyl-1-propylpurine-2,6-dione is sourced from PubChem (CID 11111132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).