4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile

C18H21N5S — CID 154853553

IUPAC4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCSc1nc(C)cc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C18H21N5S/c1-14-11-17(21-18(20-14)24-2)23-9-7-22(8-10-23)13-16-5-3-15(12-19)4-6-16/h3-6,11H,7-10,13H2,1-2H3
InChIKeyWYSBPFIQYBOGAZ-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.70
Rot. Bonds4

About 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 154853553) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID154853553
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCSc1nc(C)cc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C18H21N5S/c1-14-11-17(21-18(20-14)24-2)23-9-7-22(8-10-23)13-16-5-3-15(12-19)4-6-16/h3-6,11H,7-10,13H2,1-2H3
InChIKeyWYSBPFIQYBOGAZ-UHFFFAOYSA-N
XLogP2.70
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile (CID 154853553) is 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile is CSc1nc(C)cc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1.
What is the InChIKey of 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is WYSBPFIQYBOGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-14-11-17(21-18(20-14)24-2)23-9-7-22(8-10-23)13-16-5-3-15(12-19)4-6-16/h3-6,11H,7-10,13H2,1-2H3.
What are the key properties of 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 339.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 154853553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).