ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate

C15H15N5O2 — CID 692132

IUPACethyl 4-[(7H-purin-6-ylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C15H15N5O2/c1-2-22-15(21)11-5-3-10(4-6-11)7-16-13-12-14(18-8-17-12)20-9-19-13/h3-6,8-9H,2,7H2,1H3,(H2,16,17,18,19,20)
InChIKeyUIOTURRLECMZQQ-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.14
Rot. Bonds5

About ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate

ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate (PubChem CID 692132) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(7H-purin-6-ylamino)methyl]benzoate
PubChem CID692132
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Nameethyl 4-[(7H-purin-6-ylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C15H15N5O2/c1-2-22-15(21)11-5-3-10(4-6-11)7-16-13-12-14(18-8-17-12)20-9-19-13/h3-6,8-9H,2,7H2,1H3,(H2,16,17,18,19,20)
InChIKeyUIOTURRLECMZQQ-UHFFFAOYSA-N
XLogP2.14
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate?
The IUPAC name of ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate (CID 692132) is ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate?
The canonical SMILES for ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate is CCOC(=O)c1ccc(CNc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate?
The InChIKey is UIOTURRLECMZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-2-22-15(21)11-5-3-10(4-6-11)7-16-13-12-14(18-8-17-12)20-9-19-13/h3-6,8-9H,2,7H2,1H3,(H2,16,17,18,19,20).
What are the key properties of ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate?
ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate has a molecular weight of 297.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7H-purin-6-ylamino)methyl]benzoate is sourced from PubChem (CID 692132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).