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

C19H19N5O5 — CID 7586079

IUPACmethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C19H19N5O5/c1-11-9-23-15-16(21(2)19(27)22(3)17(15)26)20-18(23)24(11)12-7-5-6-8-13(12)29-10-14(25)28-4/h5-9H,10H2,1-4H3
InChIKeyWSCFJDYCPDZGDM-UHFFFAOYSA-N
MW397.39 g/mol
LogP0.54
Rot. Bonds4

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

methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate (PubChem CID 7586079) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
PubChem CID7586079
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Namemethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C19H19N5O5/c1-11-9-23-15-16(21(2)19(27)22(3)17(15)26)20-18(23)24(11)12-7-5-6-8-13(12)29-10-14(25)28-4/h5-9H,10H2,1-4H3
InChIKeyWSCFJDYCPDZGDM-UHFFFAOYSA-N
XLogP0.54
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 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

ethyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
CID 7586080
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
6-(2-hydroxyphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162669
2-ethyl-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16797995
2-(3,3-dimethyl-2-oxobutyl)-6-(2-ethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484837
4,7-dimethyl-6-(2-propoxyphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7586071
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6463161
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4890214
6-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4655266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate?
The IUPAC name of methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate (CID 7586079) is methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate is COC(=O)COc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate?
The InChIKey is WSCFJDYCPDZGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-11-9-23-15-16(21(2)19(27)22(3)17(15)26)20-18(23)24(11)12-7-5-6-8-13(12)29-10-14(25)28-4/h5-9H,10H2,1-4H3.
What are the key properties of methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate?
methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate has a molecular weight of 397.39 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate is sourced from PubChem (CID 7586079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).