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

C15H12ClN5O — CID 146020594

IUPAC2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile
SMILESCn1c(=O)n(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)
InChIKeyOTSZAULBNXSOMT-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.54
Rot. Bonds2

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

2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 146020594) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID146020594
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile
SMILESCn1c(=O)n(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)
InChIKeyOTSZAULBNXSOMT-UHFFFAOYSA-N
XLogP2.54
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.54
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 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile (CID 146020594) is 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile is Cn1c(=O)n(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21.
What is the InChIKey of 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is OTSZAULBNXSOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile?
2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 313.75 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 146020594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).