4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile

C21H20N4O2 — CID 71740683

IUPAC4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCOCCc1ccc(Oc2nc(Nc3ccc(C#N)cc3)ncc2C)cc1
InChIInChI=1S/C21H20N4O2/c1-15-14-23-21(24-18-7-3-17(13-22)4-8-18)25-20(15)27-19-9-5-16(6-10-19)11-12-26-2/h3-10,14H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyOJFZUDWDDREWII-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.38
Rot. Bonds7

About 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 71740683) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID71740683
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCOCCc1ccc(Oc2nc(Nc3ccc(C#N)cc3)ncc2C)cc1
InChIInChI=1S/C21H20N4O2/c1-15-14-23-21(24-18-7-3-17(13-22)4-8-18)25-20(15)27-19-9-5-16(6-10-19)11-12-26-2/h3-10,14H,11-12H2,1-2H3,(H,23,24,25)
InChIKeyOJFZUDWDDREWII-UHFFFAOYSA-N
XLogP4.38
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 71740683) is 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile is COCCc1ccc(Oc2nc(Nc3ccc(C#N)cc3)ncc2C)cc1.
What is the InChIKey of 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is OJFZUDWDDREWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-15-14-23-21(24-18-7-3-17(13-22)4-8-18)25-20(15)27-19-9-5-16(6-10-19)11-12-26-2/h3-10,14H,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 360.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71740683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).