3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C17H18N4S — CID 133311885

IUPAC3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCSCC(C)Nc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H18N4S/c1-11-8-16(19-12(2)10-22-3)21-15-7-5-4-6-14(15)20-17(21)13(11)9-18/h4-8,12,19H,10H2,1-3H3
InChIKeyDKJXDHMYLZECSH-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.83
Rot. Bonds4

About 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 133311885) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID133311885
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCSCC(C)Nc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H18N4S/c1-11-8-16(19-12(2)10-22-3)21-15-7-5-4-6-14(15)20-17(21)13(11)9-18/h4-8,12,19H,10H2,1-3H3
InChIKeyDKJXDHMYLZECSH-UHFFFAOYSA-N
XLogP3.83
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95607769
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide
CID 146147986
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
CID 4086177
1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 142668218
1-[2-(diethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 689389
3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592266
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
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 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 133311885) is 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is CSCC(C)Nc1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is DKJXDHMYLZECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-11-8-16(19-12(2)10-22-3)21-15-7-5-4-6-14(15)20-17(21)13(11)9-18/h4-8,12,19H,10H2,1-3H3.
What are the key properties of 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 310.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 133311885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).