4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile

C20H17ClN4O — CID 134816025

IUPAC4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
SMILESCc1cc(Cl)cc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H17ClN4O/c1-12-7-15(21)8-13(2)19(12)26-17-9-18(20(23)24-11-17)25-16-5-3-14(10-22)4-6-16/h3-9,11,25H,1-2H3,(H2,23,24)
InChIKeyOCAMJNCDXFPJOW-UHFFFAOYSA-N
MW364.84 g/mol
LogP5.34
Rot. Bonds4

About 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile

4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile (PubChem CID 134816025) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
PubChem CID134816025
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
SMILESCc1cc(Cl)cc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H17ClN4O/c1-12-7-15(21)8-13(2)19(12)26-17-9-18(20(23)24-11-17)25-16-5-3-14(10-22)4-6-16/h3-9,11,25H,1-2H3,(H2,23,24)
InChIKeyOCAMJNCDXFPJOW-UHFFFAOYSA-N
XLogP5.34
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.84
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
CID 134816449
5-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbonitrile
CID 115487857
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
CID 46191264
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile
CID 73330609
N-(4-chloro-2-methylphenyl)-5-(4-cyanoanilino)pyridine-2-carboxamide
CID 109199438
4-[(4-methyl-3-pyridinyl)amino]benzonitrile
CID 55220100
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
4-[(4-amino-5-methyl-2-pyridinyl)amino]benzonitrile
CID 83266611
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile (CID 134816025) is 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile is Cc1cc(Cl)cc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile?
The InChIKey is OCAMJNCDXFPJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-12-7-15(21)8-13(2)19(12)26-17-9-18(20(23)24-11-17)25-16-5-3-14(10-22)4-6-16/h3-9,11,25H,1-2H3,(H2,23,24).
What are the key properties of 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile?
4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile has a molecular weight of 364.84 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 134816025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).