4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile

C26H24ClN5O2 — CID 18779678

IUPAC4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCOC(c1ccc(-n2cc(Cl)ccc2=O)nc1)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H24ClN5O2/c1-2-3-12-34-26(21-8-10-24(30-14-21)32-17-22(27)9-11-25(32)33)23-15-29-18-31(23)16-20-6-4-19(13-28)5-7-20/h4-11,14-15,17-18,26H,2-3,12,16H2,1H3
InChIKeyPRHVBCALMHGISK-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.91
Rot. Bonds9

About 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18779678) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID18779678
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCCOC(c1ccc(-n2cc(Cl)ccc2=O)nc1)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H24ClN5O2/c1-2-3-12-34-26(21-8-10-24(30-14-21)32-17-22(27)9-11-25(32)33)23-15-29-18-31(23)16-20-6-4-19(13-28)5-7-20/h4-11,14-15,17-18,26H,2-3,12,16H2,1H3
InChIKeyPRHVBCALMHGISK-UHFFFAOYSA-N
XLogP4.91
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 9869309
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3,5-difluoro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10116169
5-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-6-(3,5-difluoro-phenyl)-pyridine-2-carbonitrile
CID 10138186
5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-nicotinonitrile
CID 44286300
2-(4-Acetyl-piperazin-1-yl)-5-(3-chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-nicotinonitrile
CID 44286315
6-(3-Chloro-phenyl)-5-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-pyridine-2-carbonitrile
CID 44286765
5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-2-morpholin-4-yl-nicotinonitrile
CID 44286780
5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-2-oxo-1-propyl-1,2-dihydro-pyridine-3-carbonitrile
CID 44352434
5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-1-ethyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 44352446
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(2,3-difluoro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 44352337
(6-(4-((4-Fluorobenzyl)oxy)-2-oxopyridin-1(2H)-yl)-3-methylimidazo[1,2-a]pyridin-2-yl)acetonitrile
CID 89702355
2-(4-Cyano-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-nicotinonitrile
CID 44286301

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 18779678) is 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile is CCCCOC(c1ccc(-n2cc(Cl)ccc2=O)nc1)c1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is PRHVBCALMHGISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-2-3-12-34-26(21-8-10-24(30-14-21)32-17-22(27)9-11-25(32)33)23-15-29-18-31(23)16-20-6-4-19(13-28)5-7-20/h4-11,14-15,17-18,26H,2-3,12,16H2,1H3.
What are the key properties of 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 473.96 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[butoxy-[6-(5-chloro-2-oxo-1-pyridinyl)-3-pyridinyl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18779678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).