butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate

C17H21N3O2 — CID 157138836

IUPACbutyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cn1
InChIInChI=1S/C17H21N3O2/c1-3-4-7-22-17(21)14-8-16(12(2)9-18-14)20-10-15(19-11-20)13-5-6-13/h8-11,13H,3-7H2,1-2H3
InChIKeyBMRHBAIFKHNTPW-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.41
Rot. Bonds6

About butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate

butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate (PubChem CID 157138836) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate
PubChem CID157138836
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cn1
InChIInChI=1S/C17H21N3O2/c1-3-4-7-22-17(21)14-8-16(12(2)9-18-14)20-10-15(19-11-20)13-5-6-13/h8-11,13H,3-7H2,1-2H3
InChIKeyBMRHBAIFKHNTPW-UHFFFAOYSA-N
XLogP3.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate
CID 121445210
methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate
CID 130343964
methyl 4-(4-cyclopropylimidazol-1-yl)-5-[4-(methylcarbamoyl)piperidin-1-yl]pyridine-2-carboxylate
CID 162517357
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl 5-aminopyridine-2-carboxylate
CID 81315833
5-(4-cyclobutylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride
CID 155049483
ethyl 5-(6-cyclopropyl-4-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 118148827
butyl 5-methylpyrido[4,3-b]indole-3-carboxylate
CID 102310229
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
butyl 2-methyl-1,3-oxazole-5-carboxylate
CID 135122446
ethyl 5-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-methylpyrazole-3-carboxylate
CID 118617465
4-(4-cyclopropylimidazol-1-yl)-5-methyl-1-benzofuran-2-carboxylic acid
CID 142499948

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate?
The IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate (CID 157138836) is butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate.
What is the SMILES notation for butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate?
The canonical SMILES for butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate is CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cn1.
What is the InChIKey of butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate?
The InChIKey is BMRHBAIFKHNTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-4-7-22-17(21)14-8-16(12(2)9-18-14)20-10-15(19-11-20)13-5-6-13/h8-11,13H,3-7H2,1-2H3.
What are the key properties of butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate?
butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate is sourced from PubChem (CID 157138836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).