8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione

C16H16N4O3 — CID 10086849

IUPAC8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C16H16N4O3/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)8-7-10-5-4-6-11(9-10)23-3/h4-9H,1-3H3,(H,17,18)/b8-7+
InChIKeyASGOXEPBGOCVQW-BQYQJAHWSA-N
MW312.33 g/mol
LogP1.14
Rot. Bonds3

About 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 10086849) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID10086849
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C16H16N4O3/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)8-7-10-5-4-6-11(9-10)23-3/h4-9H,1-3H3,(H,17,18)/b8-7+
InChIKeyASGOXEPBGOCVQW-BQYQJAHWSA-N
XLogP1.14
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 10086849) is 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione is COc1cccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is ASGOXEPBGOCVQW-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)8-7-10-5-4-6-11(9-10)23-3/h4-9H,1-3H3,(H,17,18)/b8-7+.
What are the key properties of 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 312.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 10086849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).