1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione

C25H26N4O4 — CID 171148344

IUPAC1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(Oc4ccccc4)c3)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)15-13-17-12-14-19(32-4)20(16-17)33-18-10-8-7-9-11-18/h7-16H,5-6H2,1-4H3
InChIKeyJQLIXIVOHVMGGO-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.91
Rot. Bonds7

About 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione

1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione (PubChem CID 171148344) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
PubChem CID171148344
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(Oc4ccccc4)c3)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)15-13-17-12-14-19(32-4)20(16-17)33-18-10-8-7-9-11-18/h7-16H,5-6H2,1-4H3
InChIKeyJQLIXIVOHVMGGO-UHFFFAOYSA-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

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Related Compounds

1,3-diethyl-8-[(E)-2-(2-methoxy-5-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 71696011
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
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-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethenyl-3-ethyl-7-methylpurine-2,6-dione
CID 59384162
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278
2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 171148348
2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 146071433
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione;ethene;3-ethyl-8-[(E)-2-(3-methoxy-4-methylphenyl)ethenyl]-1,7-dimethylpurine-2,6-dione
CID 159856248
8-[2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074085
2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
CID 142762774
8-[2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074108

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione (CID 171148344) is 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(Oc4ccccc4)c3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione?
The InChIKey is JQLIXIVOHVMGGO-UHFFFAOYSA-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)15-13-17-12-14-19(32-4)20(16-17)33-18-10-8-7-9-11-18/h7-16H,5-6H2,1-4H3.
What are the key properties of 1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione?
1,3-diethyl-8-[2-(4-methoxy-3-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-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 171148344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).