5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile

C23H24BrN7 — CID 158413042

IUPAC5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile
SMILESCN(C)c1ncc(Br)cc1C#N.Cc1ccc(N)cc1-c1cnc(N(C)C)c(C#N)c1
InChIInChI=1S/C15H16N4.C8H8BrN3/c1-10-4-5-13(17)7-14(10)12-6-11(8-16)15(18-9-12)19(2)3;1-12(2)8-6(4-10)3-7(9)5-11-8/h4-7,9H,17H2,1-3H3;3,5H,1-2H3
InChIKeyGZNVGCSRNSENFV-UHFFFAOYSA-N
MW478.40 g/mol
LogP4.36
Rot. Bonds3

About 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile

5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile (PubChem CID 158413042) has the molecular formula C23H24BrN7 and a molecular weight of 478.40 g/mol. Its IUPAC name is 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile
PubChem CID158413042
Molecular FormulaC23H24BrN7
Molecular Weight478.40 g/mol
Exact Mass477.13
IUPAC Name5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile
SMILESCN(C)c1ncc(Br)cc1C#N.Cc1ccc(N)cc1-c1cnc(N(C)C)c(C#N)c1
InChIInChI=1S/C15H16N4.C8H8BrN3/c1-10-4-5-13(17)7-14(10)12-6-11(8-16)15(18-9-12)19(2)3;1-12(2)8-6(4-10)3-7(9)5-11-8/h4-7,9H,17H2,1-3H3;3,5H,1-2H3
InChIKeyGZNVGCSRNSENFV-UHFFFAOYSA-N
XLogP4.36
TPSA105.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile (CID 158413042) is 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile is CN(C)c1ncc(Br)cc1C#N.Cc1ccc(N)cc1-c1cnc(N(C)C)c(C#N)c1.
What is the InChIKey of 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile?
The InChIKey is GZNVGCSRNSENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4.C8H8BrN3/c1-10-4-5-13(17)7-14(10)12-6-11(8-16)15(18-9-12)19(2)3;1-12(2)8-6(4-10)3-7(9)5-11-8/h4-7,9H,17H2,1-3H3;3,5H,1-2H3.
What are the key properties of 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile?
5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile has a molecular weight of 478.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-2-methylphenyl)-2-(dimethylamino)pyridine-3-carbonitrile;5-bromo-2-(dimethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 158413042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).