methyl 3-(7H-purin-6-ylcarbamoyl)benzoate

C14H11N5O3 — CID 123132879

IUPACmethyl 3-(7H-purin-6-ylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C14H11N5O3/c1-22-14(21)9-4-2-3-8(5-9)13(20)19-12-10-11(16-6-15-10)17-7-18-12/h2-7H,1H3,(H2,15,16,17,18,19,20)
InChIKeyNEJKFBOKJSVKCS-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.39
Rot. Bonds3

About methyl 3-(7H-purin-6-ylcarbamoyl)benzoate

methyl 3-(7H-purin-6-ylcarbamoyl)benzoate (PubChem CID 123132879) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 3-(7H-purin-6-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(7H-purin-6-ylcarbamoyl)benzoate
PubChem CID123132879
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Namemethyl 3-(7H-purin-6-ylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C14H11N5O3/c1-22-14(21)9-4-2-3-8(5-9)13(20)19-12-10-11(16-6-15-10)17-7-18-12/h2-7H,1H3,(H2,15,16,17,18,19,20)
InChIKeyNEJKFBOKJSVKCS-UHFFFAOYSA-N
XLogP1.39
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7H-purin-6-ylcarbamoyl)benzoate?
The IUPAC name of methyl 3-(7H-purin-6-ylcarbamoyl)benzoate (CID 123132879) is methyl 3-(7H-purin-6-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-(7H-purin-6-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-(7H-purin-6-ylcarbamoyl)benzoate is COC(=O)c1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of methyl 3-(7H-purin-6-ylcarbamoyl)benzoate?
The InChIKey is NEJKFBOKJSVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-22-14(21)9-4-2-3-8(5-9)13(20)19-12-10-11(16-6-15-10)17-7-18-12/h2-7H,1H3,(H2,15,16,17,18,19,20).
What are the key properties of methyl 3-(7H-purin-6-ylcarbamoyl)benzoate?
methyl 3-(7H-purin-6-ylcarbamoyl)benzoate has a molecular weight of 297.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7H-purin-6-ylcarbamoyl)benzoate is sourced from PubChem (CID 123132879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).