ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate

C19H19N5O2 — CID 146773114

IUPACethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(-c3cnc[nH]3)c(/C=N/C)c(N)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-3-26-19(25)13-6-4-12(5-7-13)16-8-14(17-10-22-11-23-17)15(9-21-2)18(20)24-16/h4-11H,3H2,1-2H3,(H2,20,24)(H,22,23)/b21-9+
InChIKeyRSCMTNQCRKJAOY-ZVBGSRNCSA-N
MW349.39 g/mol
LogP2.95
Rot. Bonds5

About ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate

ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate (PubChem CID 146773114) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate
PubChem CID146773114
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Nameethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(-c3cnc[nH]3)c(/C=N/C)c(N)n2)cc1
InChIInChI=1S/C19H19N5O2/c1-3-26-19(25)13-6-4-12(5-7-13)16-8-14(17-10-22-11-23-17)15(9-21-2)18(20)24-16/h4-11H,3H2,1-2H3,(H2,20,24)(H,22,23)/b21-9+
InChIKeyRSCMTNQCRKJAOY-ZVBGSRNCSA-N
XLogP2.95
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-pyrimidin-5-ylbenzoate
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benzyl 4-(1H-imidazol-5-yl)benzoate
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ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
CID 140987862
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
ethyl 4-(3-hydroxy-4-pyridinyl)benzoate
CID 58941031
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 6-(4-methoxyphenyl)pyridazine-4-carboxylate
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ethyl 4-(6-cyano-2-pyridinyl)benzoate
CID 14097204

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate (CID 146773114) is ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2cc(-c3cnc[nH]3)c(/C=N/C)c(N)n2)cc1.
What is the InChIKey of ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate?
The InChIKey is RSCMTNQCRKJAOY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-3-26-19(25)13-6-4-12(5-7-13)16-8-14(17-10-22-11-23-17)15(9-21-2)18(20)24-16/h4-11H,3H2,1-2H3,(H2,20,24)(H,22,23)/b21-9+.
What are the key properties of ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate?
ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate has a molecular weight of 349.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-amino-4-(1H-imidazol-5-yl)-5-(methyliminomethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 146773114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).