2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol

C19H25FN4OS — CID 45175826

IUPAC2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ncc(CN2CCN(Cc3ccccc3F)C(CCO)C2)cn1
InChIInChI=1S/C19H25FN4OS/c1-26-19-21-10-15(11-22-19)12-23-7-8-24(17(14-23)6-9-25)13-16-4-2-3-5-18(16)20/h2-5,10-11,17,25H,6-9,12-14H2,1H3
InChIKeyFSFXXJZAGZCNAJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.41
Rot. Bonds7

About 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol

2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45175826) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45175826
Molecular FormulaC19H25FN4OS
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ncc(CN2CCN(Cc3ccccc3F)C(CCO)C2)cn1
InChIInChI=1S/C19H25FN4OS/c1-26-19-21-10-15(11-22-19)12-23-7-8-24(17(14-23)6-9-25)13-16-4-2-3-5-18(16)20/h2-5,10-11,17,25H,6-9,12-14H2,1H3
InChIKeyFSFXXJZAGZCNAJ-UHFFFAOYSA-N
XLogP2.41
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol (CID 45175826) is 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol is CSc1ncc(CN2CCN(Cc3ccccc3F)C(CCO)C2)cn1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is FSFXXJZAGZCNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS/c1-26-19-21-10-15(11-22-19)12-23-7-8-24(17(14-23)6-9-25)13-16-4-2-3-5-18(16)20/h2-5,10-11,17,25H,6-9,12-14H2,1H3.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol?
2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 376.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45175826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).