8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

C16H17N5O2 — CID 5378751

IUPAC8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H17N5O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,17H2,1-3H3/b8-7+
InChIKeyZEWLAZAHXZVMMY-BQYQJAHWSA-N
MW311.35 g/mol
LogP0.72
Rot. Bonds2

About 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 5378751) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID5378751
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H17N5O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,17H2,1-3H3/b8-7+
InChIKeyZEWLAZAHXZVMMY-BQYQJAHWSA-N
XLogP0.72
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 5378751) is 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is ZEWLAZAHXZVMMY-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,17H2,1-3H3/b8-7+.
What are the key properties of 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 311.35 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-aminophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 5378751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).