2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile

C20H15N3O2 — CID 856306

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)cc1
InChIInChI=1S/C20H15N3O2/c1-12-2-4-13(5-3-12)17-9-15(16(10-21)20(22)23-17)14-6-7-18-19(8-14)25-11-24-18/h2-9H,11H2,1H3,(H2,22,23)
InChIKeyIMNXYZNLXAHDTG-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.91
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile (PubChem CID 856306) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile
PubChem CID856306
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)cc1
InChIInChI=1S/C20H15N3O2/c1-12-2-4-13(5-3-12)17-9-15(16(10-21)20(22)23-17)14-6-7-18-19(8-14)25-11-24-18/h2-9H,11H2,1H3,(H2,22,23)
InChIKeyIMNXYZNLXAHDTG-UHFFFAOYSA-N
XLogP3.91
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile (CID 856306) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)cc1.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile?
The InChIKey is IMNXYZNLXAHDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-12-2-4-13(5-3-12)17-9-15(16(10-21)20(22)23-17)14-6-7-18-19(8-14)25-11-24-18/h2-9H,11H2,1H3,(H2,22,23).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile has a molecular weight of 329.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 856306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).