4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile

C17H18N4O — CID 57394063

IUPAC4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(OC3CCCCC3)n2)cc1
InChIInChI=1S/C17H18N4O/c18-12-13-6-8-14(9-7-13)20-17-19-11-10-16(21-17)22-15-4-2-1-3-5-15/h6-11,15H,1-5H2,(H,19,20,21)
InChIKeyBIPCUCYOMKPXDJ-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.80
Rot. Bonds4

About 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile

4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile (PubChem CID 57394063) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile
PubChem CID57394063
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(OC3CCCCC3)n2)cc1
InChIInChI=1S/C17H18N4O/c18-12-13-6-8-14(9-7-13)20-17-19-11-10-16(21-17)22-15-4-2-1-3-5-15/h6-11,15H,1-5H2,(H,19,20,21)
InChIKeyBIPCUCYOMKPXDJ-UHFFFAOYSA-N
XLogP3.80
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile (CID 57394063) is 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nccc(OC3CCCCC3)n2)cc1.
What is the InChIKey of 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile?
The InChIKey is BIPCUCYOMKPXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c18-12-13-6-8-14(9-7-13)20-17-19-11-10-16(21-17)22-15-4-2-1-3-5-15/h6-11,15H,1-5H2,(H,19,20,21).
What are the key properties of 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile?
4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile has a molecular weight of 294.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexyloxypyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 57394063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).