ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate

C20H21N5O5 — CID 7586080

IUPACethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C20H21N5O5/c1-5-29-15(26)11-30-14-9-7-6-8-13(14)25-12(2)10-24-16-17(21-19(24)25)22(3)20(28)23(4)18(16)27/h6-10H,5,11H2,1-4H3
InChIKeyIYUVQGLVTJEDTL-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.93
Rot. Bonds5

About ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate

ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate (PubChem CID 7586080) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
PubChem CID7586080
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Nameethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C20H21N5O5/c1-5-29-15(26)11-30-14-9-7-6-8-13(14)25-12(2)10-24-16-17(21-19(24)25)22(3)20(28)23(4)18(16)27/h6-10H,5,11H2,1-4H3
InChIKeyIYUVQGLVTJEDTL-UHFFFAOYSA-N
XLogP0.93
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
CID 7586079
2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 6485497
2,4,7-trimethyl-6-[2-(2-methylpropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 7586077
2,4,7-trimethyl-6-[2-[(E)-3-phenylprop-2-enoxy]phenyl]purino[7,8-a]imidazole-1,3-dione
CID 41365689
2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484837
6-(2-hydroxyphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162669
4,7-dimethyl-6-(2-propoxyphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7586071
2-ethyl-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16797995
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
CID 16626084
2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4890214
2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 7520567

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate (CID 7586080) is ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate is CCOC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate?
The InChIKey is IYUVQGLVTJEDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-5-29-15(26)11-30-14-9-7-6-8-13(14)25-12(2)10-24-16-17(21-19(24)25)22(3)20(28)23(4)18(16)27/h6-10H,5,11H2,1-4H3.
What are the key properties of ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate?
ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate has a molecular weight of 411.42 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate is sourced from PubChem (CID 7586080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).