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

C20H19N5O — CID 46191264

IUPAC4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5O/c1-12-9-15(22)10-13(2)19(12)26-18-8-7-17(23)20(25-18)24-16-5-3-14(11-21)4-6-16/h3-10H,22-23H2,1-2H3,(H,24,25)
InChIKeyBGYQQWFMFFUJOY-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.27
Rot. Bonds4

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

4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile (PubChem CID 46191264) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
PubChem CID46191264
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5O/c1-12-9-15(22)10-13(2)19(12)26-18-8-7-17(23)20(25-18)24-16-5-3-14(11-21)4-6-16/h3-10H,22-23H2,1-2H3,(H,24,25)
InChIKeyBGYQQWFMFFUJOY-UHFFFAOYSA-N
XLogP4.27
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile (CID 46191264) is 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile is Cc1cc(N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The InChIKey is BGYQQWFMFFUJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-12-9-15(22)10-13(2)19(12)26-18-8-7-17(23)20(25-18)24-16-5-3-14(11-21)4-6-16/h3-10H,22-23H2,1-2H3,(H,24,25).
What are the key properties of 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-(4-amino-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 46191264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).