2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile

C17H18N4S — CID 9123150

IUPAC2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(N2CCCCC2)n1
InChIInChI=1S/C17H18N4S/c1-22-17-19-15(13-8-4-2-5-9-13)14(12-18)16(20-17)21-10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyPSLWWTONKDWUMS-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.73
Rot. Bonds3

About 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile

2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile (PubChem CID 9123150) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile
PubChem CID9123150
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(N2CCCCC2)n1
InChIInChI=1S/C17H18N4S/c1-22-17-19-15(13-8-4-2-5-9-13)14(12-18)16(20-17)21-10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyPSLWWTONKDWUMS-UHFFFAOYSA-N
XLogP3.73
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile (CID 9123150) is 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)c(C#N)c(N2CCCCC2)n1.
What is the InChIKey of 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile?
The InChIKey is PSLWWTONKDWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-22-17-19-15(13-8-4-2-5-9-13)14(12-18)16(20-17)21-10-6-3-7-11-21/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile?
2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile has a molecular weight of 310.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-phenyl-6-piperidin-1-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 9123150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).