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

C17H18N4O3 — CID 10404099

IUPAC8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccccc1/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C17H18N4O3/c1-19-13(10-9-11-7-5-6-8-12(11)24-4)18-15-14(19)16(22)21(3)17(23)20(15)2/h5-10H,1-4H3/b10-9+
InChIKeyXCIGERFQHDEQOA-MDZDMXLPSA-N
MW326.36 g/mol
LogP1.15
Rot. Bonds3

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

8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 10404099) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID10404099
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccccc1/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C17H18N4O3/c1-19-13(10-9-11-7-5-6-8-12(11)24-4)18-15-14(19)16(22)21(3)17(23)20(15)2/h5-10H,1-4H3/b10-9+
InChIKeyXCIGERFQHDEQOA-MDZDMXLPSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
3,7-dihydro-1,3,7-trimethyl-8-((1E)-2-(3,4,5-trimethoxyphenyl)ethenyl)-1H-Purine-2,6-dione
CID 6445882
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 5379728
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
Msx-3
CID 10256041

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione (CID 10404099) is 8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is COc1ccccc1/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is XCIGERFQHDEQOA-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-19-13(10-9-11-7-5-6-8-12(11)24-4)18-15-14(19)16(22)21(3)17(23)20(15)2/h5-10H,1-4H3/b10-9+.
What are the key properties of 8-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(E)-2-(2-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-(2-methoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 10404099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).