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

C18H20N4O4 — CID 6448749

IUPAC8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1OC
InChIInChI=1S/C18H20N4O4/c1-20-13(10-9-11-7-6-8-12(25-4)15(11)26-5)19-16-14(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3/b10-9+
InChIKeyYJBONLRJFJJWMY-MDZDMXLPSA-N
MW356.38 g/mol
LogP1.16
Rot. Bonds4

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

8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 6448749) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID6448749
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1OC
InChIInChI=1S/C18H20N4O4/c1-20-13(10-9-11-7-6-8-12(25-4)15(11)26-5)19-16-14(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3/b10-9+
InChIKeyYJBONLRJFJJWMY-MDZDMXLPSA-N
XLogP1.16
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 6448749) is 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is COc1cccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1OC.
What is the InChIKey of 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is YJBONLRJFJJWMY-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-20-13(10-9-11-7-6-8-12(25-4)15(11)26-5)19-16-14(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3/b10-9+.
What are the key properties of 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 356.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 6448749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).