4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol

C19H24F2N4OS — CID 10363230

IUPAC4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESCSc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F
InChIInChI=1S/C19H24F2N4OS/c1-27-18-16(21)13-22-19(23-18)25-11-9-24(10-12-25)8-2-3-17(26)14-4-6-15(20)7-5-14/h4-7,13,17,26H,2-3,8-12H2,1H3
InChIKeyUOPZCHLWGQQVGX-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.11
Rot. Bonds7

About 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol

4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 10363230) has the molecular formula C19H24F2N4OS and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID10363230
Molecular FormulaC19H24F2N4OS
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESCSc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F
InChIInChI=1S/C19H24F2N4OS/c1-27-18-16(21)13-22-19(23-18)25-11-9-24(10-12-25)8-2-3-17(26)14-4-6-15(20)7-5-14/h4-7,13,17,26H,2-3,8-12H2,1H3
InChIKeyUOPZCHLWGQQVGX-UHFFFAOYSA-N
XLogP3.11
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol (CID 10363230) is 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol is CSc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F.
What is the InChIKey of 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is UOPZCHLWGQQVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4OS/c1-27-18-16(21)13-22-19(23-18)25-11-9-24(10-12-25)8-2-3-17(26)14-4-6-15(20)7-5-14/h4-7,13,17,26H,2-3,8-12H2,1H3.
What are the key properties of 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 394.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 10363230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).