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

C17H18N4S — CID 54764930

IUPAC4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(SC3CCCCC3)n2)cc1
InChIInChI=1S/C17H18N4S/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)
InChIKeyKMHSRDCFFYBUBA-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.52
Rot. Bonds4

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

4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 54764930) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile
PubChem CID54764930
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(SC3CCCCC3)n2)cc1
InChIInChI=1S/C17H18N4S/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)
InChIKeyKMHSRDCFFYBUBA-UHFFFAOYSA-N
XLogP4.52
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile (CID 54764930) is 4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nccc(SC3CCCCC3)n2)cc1.
What is the InChIKey of 4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is KMHSRDCFFYBUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/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-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 310.43 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylsulfanylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 54764930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).