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

C20H17IN4O — CID 45486690

IUPAC4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(I)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H17IN4O/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)
InChIKeyIATVLSHNLSYCPT-UHFFFAOYSA-N
MW456.29 g/mol
LogP5.29
Rot. Bonds4

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

4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile (PubChem CID 45486690) has the molecular formula C20H17IN4O and a molecular weight of 456.29 g/mol. Its IUPAC name is 4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
PubChem CID45486690
Molecular FormulaC20H17IN4O
Molecular Weight456.29 g/mol
Exact Mass456.04
IUPAC Name4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(I)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H17IN4O/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)
InChIKeyIATVLSHNLSYCPT-UHFFFAOYSA-N
XLogP5.29
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile (CID 45486690) is 4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile is Cc1cc(I)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The InChIKey is IATVLSHNLSYCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN4O/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-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
4-[[3-amino-6-(4-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile has a molecular weight of 456.29 g/mol, XLogP of 5.29, 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-iodo-2,6-dimethylphenoxy)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 45486690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).