methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate

C22H19N5O5 — CID 130298877

IUPACmethyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C(=O)OC)c4)c3n2)cc1
InChIInChI=1S/C22H19N5O5/c1-3-32-15-9-7-12(8-10-15)19-24-16(18(23)28)17-20(26-19)27(22(30)25-17)14-6-4-5-13(11-14)21(29)31-2/h4-11H,3H2,1-2H3,(H2,23,28)(H,25,30)
InChIKeyZKQISIFOAUWQFD-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.06
Rot. Bonds6

About methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate

methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate (PubChem CID 130298877) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
PubChem CID130298877
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Namemethyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
SMILESCCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C(=O)OC)c4)c3n2)cc1
InChIInChI=1S/C22H19N5O5/c1-3-32-15-9-7-12(8-10-15)19-24-16(18(23)28)17-20(26-19)27(22(30)25-17)14-6-4-5-13(11-14)21(29)31-2/h4-11H,3H2,1-2H3,(H2,23,28)(H,25,30)
InChIKeyZKQISIFOAUWQFD-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 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate with MolForge

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Related Compounds

Mrs-1706
CID 5139184
2-[4-[[2-[4-(1-Butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid
CID 71452718
compound 5a (PMID: 27536893)
CID 7196946
2-(4-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7422842
4-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-N-methylbenzamide
CID 9806649
4-{2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetylamino}-benzamide
CID 9827467
N-(2-Acetyl-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide
CID 9870718
N-(3-Acetyl-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide
CID 9870719
4-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]benzoic acid
CID 9935943
methyl 4-{2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamido}benzoate
CID 9936467
4-Carbamoyl-2-(4-methoxy-phenyl)-benzoimidazole-1-carboxylic acid benzyl ester
CID 10834881
(4-{2-[4-(1,3-Diethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetylamino}-phenyl)-acetic acid methyl ester
CID 15704354

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The IUPAC name of methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate (CID 130298877) is methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate.
What is the SMILES notation for methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The canonical SMILES for methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate is CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C(=O)OC)c4)c3n2)cc1.
What is the InChIKey of methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
The InChIKey is ZKQISIFOAUWQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-3-32-15-9-7-12(8-10-15)19-24-16(18(23)28)17-20(26-19)27(22(30)25-17)14-6-4-5-13(11-14)21(29)31-2/h4-11H,3H2,1-2H3,(H2,23,28)(H,25,30).
What are the key properties of methyl 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate?
methyl 3-[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 3-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate is sourced from PubChem (CID 130298877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).