1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione

C25H26N4O4 — CID 71696011

IUPAC1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cc(Oc4ccccc4)ccc3OC)n2C)n(CC)c1=O
InChIInChI=1S/C25H26N4O4/c1-5-28-23-22(24(30)29(6-2)25(28)31)27(3)21(26-23)15-12-17-16-19(13-14-20(17)32-4)33-18-10-8-7-9-11-18/h7-16H,5-6H2,1-4H3/b15-12+
InChIKeyYZERTMJBNKZJFC-NTCAYCPXSA-N
MW446.51 g/mol
LogP3.91
Rot. Bonds7

About 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione

1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione (PubChem CID 71696011) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
PubChem CID71696011
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3cc(Oc4ccccc4)ccc3OC)n2C)n(CC)c1=O
InChIInChI=1S/C25H26N4O4/c1-5-28-23-22(24(30)29(6-2)25(28)31)27(3)21(26-23)15-12-17-16-19(13-14-20(17)32-4)33-18-10-8-7-9-11-18/h7-16H,5-6H2,1-4H3/b15-12+
InChIKeyYZERTMJBNKZJFC-NTCAYCPXSA-N
XLogP3.91
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione with MolForge

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Related Compounds

1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
8-[2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074134
8-[2-(4-methoxynaphthalen-1-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073693
[2-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-6-methoxyphenyl] acetate
CID 54536317
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108
8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 135665339
1,3-diethyl-8-[(E)-2-(2-methoxypyrimidin-5-yl)ethenyl]-7-methylpurine-2,6-dione
CID 175091765
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione (CID 71696011) is 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3cc(Oc4ccccc4)ccc3OC)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione?
The InChIKey is YZERTMJBNKZJFC-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-5-28-23-22(24(30)29(6-2)25(28)31)27(3)21(26-23)15-12-17-16-19(13-14-20(17)32-4)33-18-10-8-7-9-11-18/h7-16H,5-6H2,1-4H3/b15-12+.
What are the key properties of 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione?
1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 71696011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).