4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

C11H13FN4S — CID 172880673

IUPAC4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(F)CC2)n1
InChIInChI=1S/C11H13FN4S/c1-17-11-14-7-8(6-13)10(15-11)16-4-2-9(12)3-5-16/h7,9H,2-5H2,1H3
InChIKeyVUCRFEWJKNVETD-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.01
Rot. Bonds2

About 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 172880673) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID172880673
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(F)CC2)n1
InChIInChI=1S/C11H13FN4S/c1-17-11-14-7-8(6-13)10(15-11)16-4-2-9(12)3-5-16/h7,9H,2-5H2,1H3
InChIKeyVUCRFEWJKNVETD-UHFFFAOYSA-N
XLogP2.01
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 172880673) is 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(F)CC2)n1.
What is the InChIKey of 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is VUCRFEWJKNVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-17-11-14-7-8(6-13)10(15-11)16-4-2-9(12)3-5-16/h7,9H,2-5H2,1H3.
What are the key properties of 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoropiperidin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 172880673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).