1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C19H14N4O — CID 950637

IUPAC1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(Nc2ccccc2O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H14N4O/c1-12-10-18(21-15-7-3-5-9-17(15)24)23-16-8-4-2-6-14(16)22-19(23)13(12)11-20/h2-10,21,24H,1H3
InChIKeyNIMDPMSSGYOJOU-UHFFFAOYSA-N
MW314.35 g/mol
LogP4.12
Rot. Bonds2

About 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 950637) has the molecular formula C19H14N4O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID950637
Molecular FormulaC19H14N4O
Molecular Weight314.35 g/mol
Exact Mass314.12
IUPAC Name1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(Nc2ccccc2O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H14N4O/c1-12-10-18(21-15-7-3-5-9-17(15)24)23-16-8-4-2-6-14(16)22-19(23)13(12)11-20/h2-10,21,24H,1H3
InChIKeyNIMDPMSSGYOJOU-UHFFFAOYSA-N
XLogP4.12
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133272544
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
1-[2-(diethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 689389
1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95607769
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
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
(E)-3-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]phenyl]prop-2-enoic acid
CID 6088996
3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133311885
3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592266
3-methyl-1-[(5-methyl-2-pyridinyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 166272952
3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4745158

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 950637) is 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(Nc2ccccc2O)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is NIMDPMSSGYOJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O/c1-12-10-18(21-15-7-3-5-9-17(15)24)23-16-8-4-2-6-14(16)22-19(23)13(12)11-20/h2-10,21,24H,1H3.
What are the key properties of 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 314.35 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 950637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).