ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate

C17H17N5O3 — CID 135692615

IUPACethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C17H17N5O3/c1-2-25-16(24)11-6-3-10(4-7-11)5-8-12-9-19-14-13(20-12)15(23)22-17(18)21-14/h3-4,6-7,9H,2,5,8H2,1H3,(H3,18,19,21,22,23)
InChIKeyDDEVIPKERNOHJH-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.26
Rot. Bonds5

About ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate

ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate (PubChem CID 135692615) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
PubChem CID135692615
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Nameethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C17H17N5O3/c1-2-25-16(24)11-6-3-10(4-7-11)5-8-12-9-19-14-13(20-12)15(23)22-17(18)21-14/h3-4,6-7,9H,2,5,8H2,1H3,(H3,18,19,21,22,23)
InChIKeyDDEVIPKERNOHJH-UHFFFAOYSA-N
XLogP1.26
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
CID 160888708
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
CID 136502411
2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one
CID 136653899
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid
CID 157384366
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
CID 135577901
4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
CID 135481227
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
CID 42637306
2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one
CID 137062302
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
CID 158588014
4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one
CID 157066962
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate?
The IUPAC name of ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate (CID 135692615) is ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate is CCOC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.
What is the InChIKey of ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate?
The InChIKey is DDEVIPKERNOHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-2-25-16(24)11-6-3-10(4-7-11)5-8-12-9-19-14-13(20-12)15(23)22-17(18)21-14/h3-4,6-7,9H,2,5,8H2,1H3,(H3,18,19,21,22,23).
What are the key properties of ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate?
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate has a molecular weight of 339.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate is sourced from PubChem (CID 135692615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).