8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

C21H26N4O3 — CID 6448584

IUPAC8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3)n2C)n(CCC)c1=O
InChIInChI=1S/C21H26N4O3/c1-5-13-24-19-18(20(26)25(14-6-2)21(24)27)23(3)17(22-19)12-9-15-7-10-16(28-4)11-8-15/h7-12H,5-6,13-14H2,1-4H3/b12-9+
InChIKeyYADAAFDDAMXDEJ-FMIVXFBMSA-N
MW382.46 g/mol
LogP2.90
Rot. Bonds7

About 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione

8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 6448584) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID6448584
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3)n2C)n(CCC)c1=O
InChIInChI=1S/C21H26N4O3/c1-5-13-24-19-18(20(26)25(14-6-2)21(24)27)23(3)17(22-19)12-9-15-7-10-16(28-4)11-8-15/h7-12H,5-6,13-14H2,1-4H3/b12-9+
InChIKeyYADAAFDDAMXDEJ-FMIVXFBMSA-N
XLogP2.90
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
Xanthine amine congener
CID 5697
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-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

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (CID 6448584) is 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3)n2C)n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is YADAAFDDAMXDEJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-5-13-24-19-18(20(26)25(14-6-2)21(24)27)23(3)17(22-19)12-9-15-7-10-16(28-4)11-8-15/h7-12H,5-6,13-14H2,1-4H3/b12-9+.
What are the key properties of 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione?
8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 6448584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).