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

C21H17N3O3 — CID 45486508

IUPAC2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)cc1
InChIInChI=1S/C21H17N3O3/c1-2-25-15-6-3-13(4-7-15)16-10-18(24-21(23)17(16)11-22)14-5-8-19-20(9-14)27-12-26-19/h3-10H,2,12H2,1H3,(H2,23,24)
InChIKeyKMNOUPGUPNXEEF-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.00
Rot. Bonds4

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

2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile (PubChem CID 45486508) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile
PubChem CID45486508
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)cc1
InChIInChI=1S/C21H17N3O3/c1-2-25-15-6-3-13(4-7-15)16-10-18(24-21(23)17(16)11-22)14-5-8-19-20(9-14)27-12-26-19/h3-10H,2,12H2,1H3,(H2,23,24)
InChIKeyKMNOUPGUPNXEEF-UHFFFAOYSA-N
XLogP4.00
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile (CID 45486508) is 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile is CCOc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)cc1.
What is the InChIKey of 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is KMNOUPGUPNXEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-2-25-15-6-3-13(4-7-15)16-10-18(24-21(23)17(16)11-22)14-5-8-19-20(9-14)27-12-26-19/h3-10H,2,12H2,1H3,(H2,23,24).
What are the key properties of 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile?
2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 45486508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).