ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate

C13H15N3O2 — CID 114203788

IUPACethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccncc2C)cn1
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)12-8-16(9-15-12)7-11-4-5-14-6-10(11)2/h4-6,8-9H,3,7H2,1-2H3
InChIKeyFGTWJDWCQGTGNW-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.81
Rot. Bonds4

About ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate

ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate (PubChem CID 114203788) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate
PubChem CID114203788
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccncc2C)cn1
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)12-8-16(9-15-12)7-11-4-5-14-6-10(11)2/h4-6,8-9H,3,7H2,1-2H3
InChIKeyFGTWJDWCQGTGNW-UHFFFAOYSA-N
XLogP1.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(5-methylpyrazin-2-yl)methyl]imidazole-4-carboxylate
CID 114203722
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazole-4-carboxylate
CID 114203747
ethyl 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 114700911
ethyl 4-(hydroxymethyl)pyridine-3-carboxylate
CID 112757154
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
CID 156826242
ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156825915
ethyl 1-[(6-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]imidazole-4-carboxylate
CID 139488298
ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]imidazole-4-carboxylate
CID 146392266
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156825895
ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate
CID 114701709
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate (CID 114203788) is ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccncc2C)cn1.
What is the InChIKey of ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate?
The InChIKey is FGTWJDWCQGTGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-13(17)12-8-16(9-15-12)7-11-4-5-14-6-10(11)2/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate?
ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methyl-4-pyridinyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 114203788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).