2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile

C21H18BrN3 — CID 164912166

IUPAC2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile
SMILESCc1cc(Nc2nc(C)c(-c3ccccc3)cc2C#N)cc(C)c1Br
InChIInChI=1S/C21H18BrN3/c1-13-9-18(10-14(2)20(13)22)25-21-17(12-23)11-19(15(3)24-21)16-7-5-4-6-8-16/h4-11H,1-3H3,(H,24,25)
InChIKeyHDCQIHBAHYRVRZ-UHFFFAOYSA-N
MW392.30 g/mol
LogP6.05
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile

2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile (PubChem CID 164912166) has the molecular formula C21H18BrN3 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile
PubChem CID164912166
Molecular FormulaC21H18BrN3
Molecular Weight392.30 g/mol
Exact Mass391.07
IUPAC Name2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile
SMILESCc1cc(Nc2nc(C)c(-c3ccccc3)cc2C#N)cc(C)c1Br
InChIInChI=1S/C21H18BrN3/c1-13-9-18(10-14(2)20(13)22)25-21-17(12-23)11-19(15(3)24-21)16-7-5-4-6-8-16/h4-11H,1-3H3,(H,24,25)
InChIKeyHDCQIHBAHYRVRZ-UHFFFAOYSA-N
XLogP6.05
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile (CID 164912166) is 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile is Cc1cc(Nc2nc(C)c(-c3ccccc3)cc2C#N)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile?
The InChIKey is HDCQIHBAHYRVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3/c1-13-9-18(10-14(2)20(13)22)25-21-17(12-23)11-19(15(3)24-21)16-7-5-4-6-8-16/h4-11H,1-3H3,(H,24,25).
What are the key properties of 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile?
2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile has a molecular weight of 392.30 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylanilino)-6-methyl-5-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 164912166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).