4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

C20H15Cl2N3O2 — CID 24858240

IUPAC4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C20H15Cl2N3O2/c1-26-18-6-3-12(7-19(18)27-2)15-11-24-10-13(9-23)20(15)25-17-5-4-14(21)8-16(17)22/h3-8,10-11H,1-2H3,(H,24,25)
InChIKeyMKAVYZHEKWDPPG-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.69
Rot. Bonds5

About 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile (PubChem CID 24858240) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
PubChem CID24858240
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C20H15Cl2N3O2/c1-26-18-6-3-12(7-19(18)27-2)15-11-24-10-13(9-23)20(15)25-17-5-4-14(21)8-16(17)22/h3-8,10-11H,1-2H3,(H,24,25)
InChIKeyMKAVYZHEKWDPPG-UHFFFAOYSA-N
XLogP5.69
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile (CID 24858240) is 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is MKAVYZHEKWDPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c1-26-18-6-3-12(7-19(18)27-2)15-11-24-10-13(9-23)20(15)25-17-5-4-14(21)8-16(17)22/h3-8,10-11H,1-2H3,(H,24,25).
What are the key properties of 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 400.27 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 24858240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).