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

C19H24F2N4OS — CID 67945824

IUPAC1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESCCCC(O)(c1ccc(F)cc1)N1CCN(c2ncc(F)c(SC)n2)CC1
InChIInChI=1S/C19H24F2N4OS/c1-3-8-19(26,14-4-6-15(20)7-5-14)25-11-9-24(10-12-25)18-22-13-16(21)17(23-18)27-2/h4-7,13,26H,3,8-12H2,1-2H3
InChIKeyGOCUKAYKFKOHNN-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.24
Rot. Bonds6

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

1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 67945824) has the molecular formula C19H24F2N4OS and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID67945824
Molecular FormulaC19H24F2N4OS
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESCCCC(O)(c1ccc(F)cc1)N1CCN(c2ncc(F)c(SC)n2)CC1
InChIInChI=1S/C19H24F2N4OS/c1-3-8-19(26,14-4-6-15(20)7-5-14)25-11-9-24(10-12-25)18-22-13-16(21)17(23-18)27-2/h4-7,13,26H,3,8-12H2,1-2H3
InChIKeyGOCUKAYKFKOHNN-UHFFFAOYSA-N
XLogP3.24
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol (CID 67945824) is 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol is CCCC(O)(c1ccc(F)cc1)N1CCN(c2ncc(F)c(SC)n2)CC1.
What is the InChIKey of 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is GOCUKAYKFKOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4OS/c1-3-8-19(26,14-4-6-15(20)7-5-14)25-11-9-24(10-12-25)18-22-13-16(21)17(23-18)27-2/h4-7,13,26H,3,8-12H2,1-2H3.
What are the key properties of 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
1-[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 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 67945824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).