2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile

C₁₈H₁₈ClN₅O₂ — CID 155543278

About 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 155543278) has the molecular formula C₁₈H₁₈ClN₅O₂ and a molecular weight of 371.83 g/mol. Its IUPAC name is 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 155543278
• Molecular Formula: C₁₈H₁₈ClN₅O₂
• Molecular Weight: 371.83 g/mol
• Exact Mass: 371.11
• IUPAC Name: 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
• SMILES: CCC(O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
• InChI: InChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)
• InChIKey: YYQGUWHFXVXQOO-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.83
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 155543278) is 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is CCC(O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21.

What is the InChIKey of 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?

The InChIKey is YYQGUWHFXVXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22).

What are the key properties of 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?

2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 371.83 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 155543278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155543278 — identifiers, structure, computed properties (public domain)

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