2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid

C21H24N4O6 — CID 171148348

IUPAC2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(OC)c3)n2CC(=O)O)n(CC)c1=O
InChIInChI=1S/C21H24N4O6/c1-5-23-19-18(20(28)24(6-2)21(23)29)25(12-17(26)27)16(22-19)10-8-13-7-9-14(30-3)15(11-13)31-4/h7-11H,5-6,12H2,1-4H3,(H,26,27)
InChIKeyCSEOAHDOFVDGPB-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.67
Rot. Bonds8

About 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid

2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid (PubChem CID 171148348) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
PubChem CID171148348
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(OC)c3)n2CC(=O)O)n(CC)c1=O
InChIInChI=1S/C21H24N4O6/c1-5-23-19-18(20(28)24(6-2)21(23)29)25(12-17(26)27)16(22-19)10-8-13-7-9-14(30-3)15(11-13)31-4/h7-11H,5-6,12H2,1-4H3,(H,26,27)
InChIKeyCSEOAHDOFVDGPB-UHFFFAOYSA-N
XLogP1.67
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid with MolForge

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Related Compounds

2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 146071433
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
8-[2-(4-acetyl-3-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 54510556
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethenyl-3-ethyl-7-methylpurine-2,6-dione
CID 59384162
2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
CID 142762774
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
2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 142762775
ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
CID 71554563
1,3,7-tris(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
CID 70094962

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid?
The IUPAC name of 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid (CID 171148348) is 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid?
The canonical SMILES for 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid is CCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(OC)c3)n2CC(=O)O)n(CC)c1=O.
What is the InChIKey of 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid?
The InChIKey is CSEOAHDOFVDGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-5-23-19-18(20(28)24(6-2)21(23)29)25(12-17(26)27)16(22-19)10-8-13-7-9-14(30-3)15(11-13)31-4/h7-11H,5-6,12H2,1-4H3,(H,26,27).
What are the key properties of 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid?
2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid has a molecular weight of 428.45 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid is sourced from PubChem (CID 171148348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).