4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile

C18H20N4S — CID 57390521

IUPAC4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(SC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H20N4S/c1-13-11-17(23-16-5-3-2-4-6-16)22-18(20-13)21-15-9-7-14(12-19)8-10-15/h7-11,16H,2-6H2,1H3,(H,20,21,22)
InChIKeyPKZPWFHUATZRHK-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.83
Rot. Bonds4

About 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile

4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 57390521) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile
PubChem CID57390521
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(SC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H20N4S/c1-13-11-17(23-16-5-3-2-4-6-16)22-18(20-13)21-15-9-7-14(12-19)8-10-15/h7-11,16H,2-6H2,1H3,(H,20,21,22)
InChIKeyPKZPWFHUATZRHK-UHFFFAOYSA-N
XLogP4.83
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile (CID 57390521) is 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile is Cc1cc(SC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is PKZPWFHUATZRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-13-11-17(23-16-5-3-2-4-6-16)22-18(20-13)21-15-9-7-14(12-19)8-10-15/h7-11,16H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 324.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylsulfanyl-6-methylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 57390521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).