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

C19H18N4O3 — CID 10760308

IUPAC8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(C)c1=O
InChIInChI=1S/C19H18N4O3/c1-5-11-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)10-9-13-7-6-8-14(12-13)26-4/h1,6-10,12H,11H2,2-4H3/b10-9+
InChIKeyVLFWFDXPDOEDFZ-MDZDMXLPSA-N
MW350.38 g/mol
LogP1.25
Rot. Bonds4

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

8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 10760308) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID10760308
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(C)c1=O
InChIInChI=1S/C19H18N4O3/c1-5-11-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)10-9-13-7-6-8-14(12-13)26-4/h1,6-10,12H,11H2,2-4H3/b10-9+
InChIKeyVLFWFDXPDOEDFZ-MDZDMXLPSA-N
XLogP1.25
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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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
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-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1)
CID 5379539
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-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione (CID 10760308) is 8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is VLFWFDXPDOEDFZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-5-11-23-18(24)16-17(22(3)19(23)25)20-15(21(16)2)10-9-13-7-6-8-14(12-13)26-4/h1,6-10,12H,11H2,2-4H3/b10-9+.
What are the key properties of 8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione?
8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 350.38 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-methoxyphenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 10760308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).