3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C19H16N5+ — CID 4745158

IUPAC3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCc2ccc[nH+]c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H15N5/c1-13-9-18(22-12-14-5-4-8-21-11-14)24-17-7-3-2-6-16(17)23-19(24)15(13)10-20/h2-9,11,22H,12H2,1H3/p+1
InChIKeyHGKNQTQOECYRNA-UHFFFAOYSA-O
MW314.37 g/mol
LogP3.09
Rot. Bonds3

About 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4745158) has the molecular formula C19H16N5+ and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4745158
Molecular FormulaC19H16N5+
Molecular Weight314.37 g/mol
Exact Mass314.14
IUPAC Name3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCc2ccc[nH+]c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H15N5/c1-13-9-18(22-12-14-5-4-8-21-11-14)24-17-7-3-2-6-16(17)23-19(24)15(13)10-20/h2-9,11,22H,12H2,1H3/p+1
InChIKeyHGKNQTQOECYRNA-UHFFFAOYSA-O
XLogP3.09
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 33373322
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
3-methyl-1-[(5-methyl-2-pyridinyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 166272952
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
CID 4086177
3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95309621
3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 60502137
1-[2-(diethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 689389
1-[(2,3-dimethoxyphenyl)methylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 60506344
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 706064
3-methyl-1-[2-(triazol-1-yl)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133449504
3-methyl-1-(2-morpholin-4-ylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743371

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4745158) is 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NCc2ccc[nH+]c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is HGKNQTQOECYRNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N5/c1-13-9-18(22-12-14-5-4-8-21-11-14)24-17-7-3-2-6-16(17)23-19(24)15(13)10-20/h2-9,11,22H,12H2,1H3/p+1.
What are the key properties of 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 314.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4745158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).