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

C18H20N4S — CID 57399278

IUPAC4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1SC1CCCCC1
InChIInChI=1S/C18H20N4S/c1-13-12-20-18(21-15-9-7-14(11-19)8-10-15)22-17(13)23-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,20,21,22)
InChIKeyIRFFOUDSWXZFCF-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.83
Rot. Bonds4

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

4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 57399278) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile
PubChem CID57399278
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1SC1CCCCC1
InChIInChI=1S/C18H20N4S/c1-13-12-20-18(21-15-9-7-14(11-19)8-10-15)22-17(13)23-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,20,21,22)
InChIKeyIRFFOUDSWXZFCF-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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Related Compounds

2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 36
CID 6539301
2-(p-Toluidino)-4-phenylpyrimidine-5-carbonitrile
CID 44430881
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylphenyl]sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 44427912
4-[[4-(2,4,6-Trimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 488781
4-[[4-(Benzylamino)pyrimidin-2-yl]amino]benzonitrile
CID 488809
4-[[4-[(4-Methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112890395
4-[[4-(2,6-Difluoro-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 162510848
6-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-N-m-tolyl-[1,3,5]triazine-2,4-diamine
CID 899174
N2-(4-methylphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine
CID 900602
(2Z)-2-[2-[2-(4-aminophenyl)ethylamino]pyrimidin-4-yl]-2-(3H-1,3-benzothiazol-2-ylidene)acetonitrile
CID 11296470
4-[[4-[4-[(E)-2-cyanovinyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 16723574
4-[[4-(4-Bromo-2,6-dimethylphenyl)sulfanylpyrimidin-2-yl]amino]benzonitrile
CID 16723794

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile (CID 57399278) is 4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1SC1CCCCC1.
What is the InChIKey of 4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is IRFFOUDSWXZFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-13-12-20-18(21-15-9-7-14(11-19)8-10-15)22-17(13)23-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 4-[(4-cyclohexylsulfanyl-5-methylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-cyclohexylsulfanyl-5-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-5-methylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 57399278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).