methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate

C22H19N5O5 — CID 130298934

IUPACmethyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(=O)OC)cc4)c3n2)cc1
InChIInChI=1S/C22H19N5O5/c1-3-32-15-10-6-12(7-11-15)19-24-16(18(23)28)17-20(26-19)27(22(30)25-17)14-8-4-13(5-9-14)21(29)31-2/h4-11H,3H2,1-2H3,(H2,23,28)(H,25,30)
InChIKeyQBRQAFZDFPJASV-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.06
Rot. Bonds6

About methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate

methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate (PubChem CID 130298934) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
PubChem CID130298934
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Namemethyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(=O)OC)cc4)c3n2)cc1
InChIInChI=1S/C22H19N5O5/c1-3-32-15-10-6-12(7-11-15)19-24-16(18(23)28)17-20(26-19)27(22(30)25-17)14-8-4-13(5-9-14)21(29)31-2/h4-11H,3H2,1-2H3,(H2,23,28)(H,25,30)
InChIKeyQBRQAFZDFPJASV-UHFFFAOYSA-N
XLogP2.06
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate with MolForge

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Related Compounds

9-(4-ethoxyphenyl)-2-(4-nitrophenyl)-8-oxo-7H-purine-6-carboxamide
CID 18573982
9-(3,4-dichlorophenyl)-2-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815160
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 22577547
2-(4-ethoxyphenyl)-N-hydroxy-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 130340242
2-(4-ethoxyphenyl)-9-(4-ethylphenyl)-8-sulfanylidene-7H-purine-6-carboxamide
CID 130340425
butyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130340031
2-(3-ethoxy-2-hydroxyphenyl)-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135732216
methyl 3-[6-carbamoyl-8-oxo-2-(4-phenylphenyl)-7H-purin-9-yl]benzoate
CID 130339985
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
2,9-bis(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422839
2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16806755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The IUPAC name of methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate (CID 130298934) is methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The canonical SMILES for methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate is CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C(=O)OC)cc4)c3n2)cc1.
What is the InChIKey of methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The InChIKey is QBRQAFZDFPJASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-3-32-15-10-6-12(7-11-15)19-24-16(18(23)28)17-20(26-19)27(22(30)25-17)14-8-4-13(5-9-14)21(29)31-2/h4-11H,3H2,1-2H3,(H2,23,28)(H,25,30).
What are the key properties of methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate has a molecular weight of 433.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate is sourced from PubChem (CID 130298934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).