3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile

C13H11ClN4 — CID 115474055

IUPAC3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1nc(Cl)ccc1N
InChIInChI=1S/C13H11ClN4/c1-8-2-3-9(7-15)6-11(8)17-13-10(16)4-5-12(14)18-13/h2-6H,16H2,1H3,(H,17,18)
InChIKeyPICHXJMHRRABGR-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.24
Rot. Bonds2

About 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile

3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile (PubChem CID 115474055) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
PubChem CID115474055
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1nc(Cl)ccc1N
InChIInChI=1S/C13H11ClN4/c1-8-2-3-9(7-15)6-11(8)17-13-10(16)4-5-12(14)18-13/h2-6H,16H2,1H3,(H,17,18)
InChIKeyPICHXJMHRRABGR-UHFFFAOYSA-N
XLogP3.24
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847887
4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile
CID 102750947
3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 55213185
3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 79917359
3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile
CID 62105253
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
2-[(3-amino-6-chloro-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 115474241
2-N-(5-bromo-4-fluoro-2-methylphenyl)-6-chloropyridine-2,3-diamine
CID 107591031
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
5-amino-2-(5-cyano-2-methylanilino)pyridine-3-carbonitrile
CID 62103720
3-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80982732

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile (CID 115474055) is 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1nc(Cl)ccc1N.
What is the InChIKey of 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile?
The InChIKey is PICHXJMHRRABGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8-2-3-9(7-15)6-11(8)17-13-10(16)4-5-12(14)18-13/h2-6H,16H2,1H3,(H,17,18).
What are the key properties of 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile?
3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 115474055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).