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

C13H11ClN4O — CID 104847887

IUPAC4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1nc(Cl)ccc1N
InChIInChI=1S/C13H11ClN4O/c1-19-11-6-8(7-15)2-4-10(11)17-13-9(16)3-5-12(14)18-13/h2-6H,16H2,1H3,(H,17,18)
InChIKeyYRGWHIZBNGWFBN-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.94
Rot. Bonds3

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

4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile (PubChem CID 104847887) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
PubChem CID104847887
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1nc(Cl)ccc1N
InChIInChI=1S/C13H11ClN4O/c1-19-11-6-8(7-15)2-4-10(11)17-13-9(16)3-5-12(14)18-13/h2-6H,16H2,1H3,(H,17,18)
InChIKeyYRGWHIZBNGWFBN-UHFFFAOYSA-N
XLogP2.94
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-amino-6-methoxy-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847934
3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 115474055
4-(3,4-diaminoanilino)-3-methoxybenzonitrile
CID 106751142
4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104850224
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104849787
2-[(3-amino-6-chloro-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 115474241
4-[(2-amino-3-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847940
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile (CID 104847887) is 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1Nc1nc(Cl)ccc1N.
What is the InChIKey of 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile?
The InChIKey is YRGWHIZBNGWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-19-11-6-8(7-15)2-4-10(11)17-13-9(16)3-5-12(14)18-13/h2-6H,16H2,1H3,(H,17,18).
What are the key properties of 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile?
4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile has a molecular weight of 274.71 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-6-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 104847887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).