2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C19H13ClN4O — CID 71590672

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(Cl)nc2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C19H13ClN4O/c1-11-13(8-12-6-7-17(20)22-10-12)19(25)24-16-5-3-2-4-15(16)23-18(24)14(11)9-21/h2-7,10,23H,8H2,1H3
InChIKeyWXDKEPWOONSVSA-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.60
Rot. Bonds2

About 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 71590672) has the molecular formula C19H13ClN4O and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID71590672
Molecular FormulaC19H13ClN4O
Molecular Weight348.79 g/mol
Exact Mass348.08
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(Cl)nc2)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C19H13ClN4O/c1-11-13(8-12-6-7-17(20)22-10-12)19(25)24-16-5-3-2-4-15(16)23-18(24)14(11)9-21/h2-7,10,23H,8H2,1H3
InChIKeyWXDKEPWOONSVSA-UHFFFAOYSA-N
XLogP3.60
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-oxo-2-[(4-phenylmethoxyphenyl)methyl]-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23033513
3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2133307
ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
CID 23033591
3-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)propanoic acid
CID 945617
2-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23033521
2-[(4-cyano-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 10721997
3-methyl-1-oxo-2-(1H-1,2,4-triazol-5-yldiazenyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171978285
ethane;3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 162080469
2-(2-ethyl-1,3-thiazol-4-yl)-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23033628
2-benzyl-3-hydroxy-7,8-dimethyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 54695701
2-[(3,5-dibromo-2-pyridinyl)iminomethyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135438305
2-[(4-cyano-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazol-2-yl)methyl]-7,8-dimethyl-1-oxo-3-phenyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 10794172

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 71590672) is 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccc(Cl)nc2)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WXDKEPWOONSVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O/c1-11-13(8-12-6-7-17(20)22-10-12)19(25)24-16-5-3-2-4-15(16)23-18(24)14(11)9-21/h2-7,10,23H,8H2,1H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 348.79 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 71590672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).