4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

C17H20F3N5O2S — CID 22969264

IUPAC4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1
InChIInChI=1S/C17H20F3N5O2S/c18-17(19,20)12-3-1-4-13(21-12)25-8-6-24(7-9-25)5-2-10-28-16-22-14(26)11-15(27)23-16/h1,3-4,11H,2,5-10H2,(H2,22,23,26,27)
InChIKeyGEYYFWREGABHJD-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.19
Rot. Bonds6

About 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 22969264) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID22969264
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC Name4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1
InChIInChI=1S/C17H20F3N5O2S/c18-17(19,20)12-3-1-4-13(21-12)25-8-6-24(7-9-25)5-2-10-28-16-22-14(26)11-15(27)23-16/h1,3-4,11H,2,5-10H2,(H2,22,23,26,27)
InChIKeyGEYYFWREGABHJD-UHFFFAOYSA-N
XLogP2.19
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (CID 22969264) is 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is O=c1cc(O)nc(SCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1.
What is the InChIKey of 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is GEYYFWREGABHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c18-17(19,20)12-3-1-4-13(21-12)25-8-6-24(7-9-25)5-2-10-28-16-22-14(26)11-15(27)23-16/h1,3-4,11H,2,5-10H2,(H2,22,23,26,27).
What are the key properties of 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 415.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[3-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 22969264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).