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

C11H13ClN4S — CID 15654792

IUPAC4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(N2CCCCC2)n1
InChIInChI=1S/C11H13ClN4S/c1-17-11-14-9(12)8(7-13)10(15-11)16-5-3-2-4-6-16/h2-6H2,1H3
InChIKeyRWLLEUALLAUDEI-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.71
Rot. Bonds2

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

4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile (PubChem CID 15654792) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile
PubChem CID15654792
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(N2CCCCC2)n1
InChIInChI=1S/C11H13ClN4S/c1-17-11-14-9(12)8(7-13)10(15-11)16-5-3-2-4-6-16/h2-6H2,1H3
InChIKeyRWLLEUALLAUDEI-UHFFFAOYSA-N
XLogP2.71
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile (CID 15654792) is 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(N2CCCCC2)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile?
The InChIKey is RWLLEUALLAUDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-17-11-14-9(12)8(7-13)10(15-11)16-5-3-2-4-6-16/h2-6H2,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile?
4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile has a molecular weight of 268.77 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 15654792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).