2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile

C20H19N5O2S — CID 176710025

IUPAC2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
SMILESCNc1nc(SCCC#N)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
InChIInChI=1S/C20H19N5O2S/c1-24-19-16(12-22)18(17(13-23)20(25-19)28-11-3-8-21)14-4-6-15(7-5-14)27-10-9-26-2/h4-7H,3,9-11H2,1-2H3,(H,24,25)
InChIKeyZRIXVHQUUOYVCK-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.56
Rot. Bonds9

About 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile

2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile (PubChem CID 176710025) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
PubChem CID176710025
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
SMILESCNc1nc(SCCC#N)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
InChIInChI=1S/C20H19N5O2S/c1-24-19-16(12-22)18(17(13-23)20(25-19)28-11-3-8-21)14-4-6-15(7-5-14)27-10-9-26-2/h4-7H,3,9-11H2,1-2H3,(H,24,25)
InChIKeyZRIXVHQUUOYVCK-UHFFFAOYSA-N
XLogP3.56
TPSA114.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile (CID 176710025) is 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile is CNc1nc(SCCC#N)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N.
What is the InChIKey of 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile?
The InChIKey is ZRIXVHQUUOYVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-24-19-16(12-22)18(17(13-23)20(25-19)28-11-3-8-21)14-4-6-15(7-5-14)27-10-9-26-2/h4-7H,3,9-11H2,1-2H3,(H,24,25).
What are the key properties of 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile?
2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile has a molecular weight of 393.47 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176710025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).