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

C20H17BrN4O — CID 46191124

IUPAC4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(Br)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H17BrN4O/c1-12-9-15(21)10-13(2)19(12)26-18-8-7-17(23)20(25-18)24-16-5-3-14(11-22)4-6-16/h3-10H,23H2,1-2H3,(H,24,25)
InChIKeyBYPGQZKLFDIPGV-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.45
Rot. Bonds4

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

4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile (PubChem CID 46191124) has the molecular formula C20H17BrN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
PubChem CID46191124
Molecular FormulaC20H17BrN4O
Molecular Weight409.29 g/mol
Exact Mass408.06
IUPAC Name4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(Br)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H17BrN4O/c1-12-9-15(21)10-13(2)19(12)26-18-8-7-17(23)20(25-18)24-16-5-3-14(11-22)4-6-16/h3-10H,23H2,1-2H3,(H,24,25)
InChIKeyBYPGQZKLFDIPGV-UHFFFAOYSA-N
XLogP5.45
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-Amino-6-(4-cyanoanilino)-2-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 44555381
4-[[3-Amino-6-(4-ethynyl-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486730
4-[[3-amino-6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 46191050
4-[[3-Nitro-6-(2,4,6-trimethylphenoxy)-2-pyridyl]amino]benzonitrile
CID 45486674
4-[[3-Amino-6-[4-(hydroxymethyl)-2,6-dimethyl-phenoxy]-2-pyridyl]amino]benzonitrile
CID 45486689
4-[[3-Amino-6-(4-iodo-2,6-dimethyl-phenoxy)-2-pyridyl]amino]benzonitrile
CID 45486690
4-[[6-(4-Iodo-2,6-dimethyl-phenoxy)-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486728
4-[[6-(4-Cyanoanilino)-5-nitro-2-pyridyl]oxy]-3,5-dimethyl-benzonitrile
CID 45486734
4-[[6-(4-Ethynyl-2,6-dimethyl-phenoxy)-3-nitro-2-pyridyl]amino]benzonitrile
CID 45486739
4-[[6-(4-Bromo-2,6-dimethyl-phenoxy)-3-nitro-2-pyridyl]amino]benzonitrile
CID 46190980
4-[[6-(4-Allyl-2,6-dimethyl-phenoxy)-3-amino-2-pyridyl]amino]benzonitrile
CID 46191125
4-[[3-Amino-6-[4-(2-cyclopropylethynyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile
CID 49850992

Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile (CID 46191124) is 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile is Cc1cc(Br)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The InChIKey is BYPGQZKLFDIPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O/c1-12-9-15(21)10-13(2)19(12)26-18-8-7-17(23)20(25-18)24-16-5-3-14(11-22)4-6-16/h3-10H,23H2,1-2H3,(H,24,25).
What are the key properties of 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile has a molecular weight of 409.29 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-(4-bromo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 46191124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).