8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

C17H18N4O3 — CID 10426525

IUPAC8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C17H18N4O3/c1-19-13(10-7-11-5-8-12(24-4)9-6-11)18-15-14(19)16(22)21(3)17(23)20(15)2/h5-10H,1-4H3/b10-7+
InChIKeyMZNZJLKIDZLIAC-JXMROGBWSA-N
MW326.36 g/mol
LogP1.15
Rot. Bonds3

About 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 10426525) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID10426525
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C17H18N4O3/c1-19-13(10-7-11-5-8-12(24-4)9-6-11)18-15-14(19)16(22)21(3)17(23)20(15)2/h5-10H,1-4H3/b10-7+
InChIKeyMZNZJLKIDZLIAC-JXMROGBWSA-N
XLogP1.15
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 10426525) is 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is COc1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1.
What is the InChIKey of 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is MZNZJLKIDZLIAC-JXMROGBWSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-19-13(10-7-11-5-8-12(24-4)9-6-11)18-15-14(19)16(22)21(3)17(23)20(15)2/h5-10H,1-4H3/b10-7+.
What are the key properties of 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 326.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 10426525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).