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

C16H16N4 — CID 3157181

IUPAC3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C16H16N4/c1-3-8-18-15-9-11(2)12(10-17)16-19-13-6-4-5-7-14(13)20(15)16/h4-7,9,18H,3,8H2,1-2H3
InChIKeyYOFUPKBTXKLOAV-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.49
Rot. Bonds3

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

3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3157181) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3157181
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C16H16N4/c1-3-8-18-15-9-11(2)12(10-17)16-19-13-6-4-5-7-14(13)20(15)16/h4-7,9,18H,3,8H2,1-2H3
InChIKeyYOFUPKBTXKLOAV-UHFFFAOYSA-N
XLogP3.49
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3157181) is 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCNc1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is YOFUPKBTXKLOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-3-8-18-15-9-11(2)12(10-17)16-19-13-6-4-5-7-14(13)20(15)16/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3157181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).