8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

C18H20N4O4 — CID 5379389

IUPAC8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1
InChIInChI=1S/C18H20N4O4/c1-20-14(7-6-11-8-12(25-4)10-13(9-11)26-5)19-16-15(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3/b7-6+
InChIKeyZLYDLNFPMGIFMX-VOTSOKGWSA-N
MW356.38 g/mol
LogP1.16
Rot. Bonds4

About 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione

8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 5379389) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID5379389
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1
InChIInChI=1S/C18H20N4O4/c1-20-14(7-6-11-8-12(25-4)10-13(9-11)26-5)19-16-15(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3/b7-6+
InChIKeyZLYDLNFPMGIFMX-VOTSOKGWSA-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-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 5379389) is 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1.
What is the InChIKey of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is ZLYDLNFPMGIFMX-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-20-14(7-6-11-8-12(25-4)10-13(9-11)26-5)19-16-15(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3/b7-6+.
What are the key properties of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(3,5-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-(3,5-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 5379389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).