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

C21H20N4O2 — CID 45486689

IUPAC4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(CO)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H20N4O2/c1-13-9-16(12-26)10-14(2)20(13)27-19-8-7-18(23)21(25-19)24-17-5-3-15(11-22)4-6-17/h3-10,26H,12,23H2,1-2H3,(H,24,25)
InChIKeyDOXOTQAWCPJLPI-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.18
Rot. Bonds5

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

4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile (PubChem CID 45486689) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile
PubChem CID45486689
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(CO)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H20N4O2/c1-13-9-16(12-26)10-14(2)20(13)27-19-8-7-18(23)21(25-19)24-17-5-3-15(11-22)4-6-17/h3-10,26H,12,23H2,1-2H3,(H,24,25)
InChIKeyDOXOTQAWCPJLPI-UHFFFAOYSA-N
XLogP4.18
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile (CID 45486689) is 4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile is Cc1cc(CO)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile?
The InChIKey is DOXOTQAWCPJLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-9-16(12-26)10-14(2)20(13)27-19-8-7-18(23)21(25-19)24-17-5-3-15(11-22)4-6-17/h3-10,26H,12,23H2,1-2H3,(H,24,25).
What are the key properties of 4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile?
4-[[3-amino-6-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile has a molecular weight of 360.42 g/mol, XLogP of 4.18, 5 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-(hydroxymethyl)-2,6-dimethylphenoxy]-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 45486689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).