2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine

C24H21Cl2N5 — CID 57364385

IUPAC2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine
SMILESCC1(c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)C(C#N)=C(C(C#N)C#N)N1.CCN
InChIInChI=1S/C22H14Cl2N4.C2H7N/c1-22(16-4-8-18(24)9-5-16)10-19(14-2-6-17(23)7-3-14)20(13-27)21(28-22)15(11-25)12-26;1-2-3/h2-10,15,28H,1H3;2-3H2,1H3
InChIKeyVNKHTQYSJFATDH-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.30
Rot. Bonds3

About 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine

2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine (PubChem CID 57364385) has the molecular formula C24H21Cl2N5 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine.

Molecular Properties

Compound Name2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine
PubChem CID57364385
Molecular FormulaC24H21Cl2N5
Molecular Weight450.37 g/mol
Exact Mass449.12
IUPAC Name2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine
SMILESCC1(c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)C(C#N)=C(C(C#N)C#N)N1.CCN
InChIInChI=1S/C22H14Cl2N4.C2H7N/c1-22(16-4-8-18(24)9-5-16)10-19(14-2-6-17(23)7-3-14)20(13-27)21(28-22)15(11-25)12-26;1-2-3/h2-10,15,28H,1H3;2-3H2,1H3
InChIKeyVNKHTQYSJFATDH-UHFFFAOYSA-N
XLogP5.30
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine?
The IUPAC name of 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine (CID 57364385) is 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine.
What is the SMILES notation for 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine?
The canonical SMILES for 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine is CC1(c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)C(C#N)=C(C(C#N)C#N)N1.CCN.
What is the InChIKey of 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine?
The InChIKey is VNKHTQYSJFATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4.C2H7N/c1-22(16-4-8-18(24)9-5-16)10-19(14-2-6-17(23)7-3-14)20(13-27)21(28-22)15(11-25)12-26;1-2-3/h2-10,15,28H,1H3;2-3H2,1H3.
What are the key properties of 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine?
2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine has a molecular weight of 450.37 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(4-chlorophenyl)-3-cyano-6-methyl-1H-pyridin-2-yl]propanedinitrile;ethanamine is sourced from PubChem (CID 57364385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).