4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

C20H16BrN3O2 — CID 24858411

IUPAC4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H16BrN3O2/c1-25-18-7-6-13(8-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-5-3-4-15(21)9-16/h3-9,11-12H,1-2H3,(H,23,24)
InChIKeyUBTYCNQJENOQFV-UHFFFAOYSA-N
MW410.27 g/mol
LogP5.14
Rot. Bonds5

About 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile

4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile (PubChem CID 24858411) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
PubChem CID24858411
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H16BrN3O2/c1-25-18-7-6-13(8-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-5-3-4-15(21)9-16/h3-9,11-12H,1-2H3,(H,23,24)
InChIKeyUBTYCNQJENOQFV-UHFFFAOYSA-N
XLogP5.14
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.27
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile (CID 24858411) is 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2cncc(C#N)c2Nc2cccc(Br)c2)cc1OC.
What is the InChIKey of 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is UBTYCNQJENOQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-25-18-7-6-13(8-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-5-3-4-15(21)9-16/h3-9,11-12H,1-2H3,(H,23,24).
What are the key properties of 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile?
4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 410.27 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 24858411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).