4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile

C18H18ClN5O — CID 155536551

IUPAC4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile
SMILESCCCCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C18H18ClN5O/c1-3-4-9-24-16-10-12(5-6-15(16)23(2)18(24)25)22-14-7-8-21-17(19)13(14)11-20/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyWLZYXCPRKPHHOM-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.80
Rot. Bonds5

About 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile

4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile (PubChem CID 155536551) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile
PubChem CID155536551
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile
SMILESCCCCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C18H18ClN5O/c1-3-4-9-24-16-10-12(5-6-15(16)23(2)18(24)25)22-14-7-8-21-17(19)13(14)11-20/h5-8,10H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyWLZYXCPRKPHHOM-UHFFFAOYSA-N
XLogP3.80
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile?
The IUPAC name of 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile (CID 155536551) is 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile.
What is the SMILES notation for 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile?
The canonical SMILES for 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile is CCCCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21.
What is the InChIKey of 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile?
The InChIKey is WLZYXCPRKPHHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-3-4-9-24-16-10-12(5-6-15(16)23(2)18(24)25)22-14-7-8-21-17(19)13(14)11-20/h5-8,10H,3-4,9H2,1-2H3,(H,21,22).
What are the key properties of 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile?
4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile has a molecular weight of 355.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile is sourced from PubChem (CID 155536551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).