5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine

C9H13FN4S — CID 11775950

IUPAC5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine
SMILESCSc1nc(N2CCNCC2)ncc1F
InChIInChI=1S/C9H13FN4S/c1-15-8-7(10)6-12-9(13-8)14-4-2-11-3-5-14/h6,11H,2-5H2,1H3
InChIKeyRGJNUFBGZKUXGL-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.75
Rot. Bonds2

About 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine

5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine (PubChem CID 11775950) has the molecular formula C9H13FN4S and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine.

Molecular Properties

Compound Name5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine
PubChem CID11775950
Molecular FormulaC9H13FN4S
Molecular Weight228.30 g/mol
Exact Mass228.08
IUPAC Name5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine
SMILESCSc1nc(N2CCNCC2)ncc1F
InChIInChI=1S/C9H13FN4S/c1-15-8-7(10)6-12-9(13-8)14-4-2-11-3-5-14/h6,11H,2-5H2,1H3
InChIKeyRGJNUFBGZKUXGL-UHFFFAOYSA-N
XLogP0.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine?
The IUPAC name of 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine (CID 11775950) is 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine.
What is the SMILES notation for 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine?
The canonical SMILES for 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine is CSc1nc(N2CCNCC2)ncc1F.
What is the InChIKey of 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine?
The InChIKey is RGJNUFBGZKUXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4S/c1-15-8-7(10)6-12-9(13-8)14-4-2-11-3-5-14/h6,11H,2-5H2,1H3.
What are the key properties of 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine?
5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine has a molecular weight of 228.30 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methylsulfanyl-2-piperazin-1-ylpyrimidine is sourced from PubChem (CID 11775950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).