4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

C18H20N4S — CID 655138

IUPAC4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H20N4S/c1-14-11-17(22-9-3-2-4-10-22)21-18(20-14)23-13-16-7-5-15(12-19)6-8-16/h5-8,11H,2-4,9-10,13H2,1H3
InChIKeyWHCIWFQWSPSZSV-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.94
Rot. Bonds4

About 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 655138) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID655138
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H20N4S/c1-14-11-17(22-9-3-2-4-10-22)21-18(20-14)23-13-16-7-5-15(12-19)6-8-16/h5-8,11H,2-4,9-10,13H2,1H3
InChIKeyWHCIWFQWSPSZSV-UHFFFAOYSA-N
XLogP3.94
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 655138) is 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is WHCIWFQWSPSZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-14-11-17(22-9-3-2-4-10-22)21-18(20-14)23-13-16-7-5-15(12-19)6-8-16/h5-8,11H,2-4,9-10,13H2,1H3.
What are the key properties of 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 324.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 655138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).