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

C17H18N4O4 — CID 5379237

IUPAC8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(OC)c1
InChIInChI=1S/C17H18N4O4/c1-20-15-14(16(22)21(2)17(20)23)18-13(19-15)6-5-10-7-11(24-3)9-12(8-10)25-4/h5-9H,1-4H3,(H,18,19)/b6-5+
InChIKeyOEYGYYXUEWJGCM-AATRIKPKSA-N
MW342.36 g/mol
LogP1.15
Rot. Bonds4

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

8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 5379237) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID5379237
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(OC)c1
InChIInChI=1S/C17H18N4O4/c1-20-15-14(16(22)21(2)17(20)23)18-13(19-15)6-5-10-7-11(24-3)9-12(8-10)25-4/h5-9H,1-4H3,(H,18,19)/b6-5+
InChIKeyOEYGYYXUEWJGCM-AATRIKPKSA-N
XLogP1.15
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 5379237) is 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione is COc1cc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc(OC)c1.
What is the InChIKey of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is OEYGYYXUEWJGCM-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-20-15-14(16(22)21(2)17(20)23)18-13(19-15)6-5-10-7-11(24-3)9-12(8-10)25-4/h5-9H,1-4H3,(H,18,19)/b6-5+.
What are the key properties of 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 342.36 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 5379237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).