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

C20H18N4O — CID 134816449

IUPAC4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
SMILESCc1cccc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H18N4O/c1-13-4-3-5-14(2)19(13)25-17-10-18(20(22)23-12-17)24-16-8-6-15(11-21)7-9-16/h3-10,12,24H,1-2H3,(H2,22,23)
InChIKeyKKYJDFYZEHZVBG-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.69
Rot. Bonds4

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

4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile (PubChem CID 134816449) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
PubChem CID134816449
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
SMILESCc1cccc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H18N4O/c1-13-4-3-5-14(2)19(13)25-17-10-18(20(22)23-12-17)24-16-8-6-15(11-21)7-9-16/h3-10,12,24H,1-2H3,(H2,22,23)
InChIKeyKKYJDFYZEHZVBG-UHFFFAOYSA-N
XLogP4.69
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-amino-5-(4-chloro-2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile
CID 134816025
4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
CID 46191264
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
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 139067374
4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile
CID 73330609
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
4-[(4-methyl-3-pyridinyl)amino]benzonitrile
CID 55220100
4-(2,4-dimethylanilino)benzonitrile
CID 29269980
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile (CID 134816449) is 4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile is Cc1cccc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile?
The InChIKey is KKYJDFYZEHZVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-13-4-3-5-14(2)19(13)25-17-10-18(20(22)23-12-17)24-16-8-6-15(11-21)7-9-16/h3-10,12,24H,1-2H3,(H2,22,23).
What are the key properties of 4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile?
4-[[2-amino-5-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 4.69, 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-(2,6-dimethylphenoxy)-3-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 134816449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).