5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one

C13H11F3N2O2S — CID 63611282

IUPAC5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(-c2ccc(SC(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O2S/c1-2-9-11(19)17-10(18-12(9)20)7-3-5-8(6-4-7)21-13(14,15)16/h3-6H,2H2,1H3,(H2,17,18,19,20)
InChIKeyJUGJPXYBBWQXTC-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.32
Rot. Bonds3

About 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one

5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 63611282) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
PubChem CID63611282
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(-c2ccc(SC(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O2S/c1-2-9-11(19)17-10(18-12(9)20)7-3-5-8(6-4-7)21-13(14,15)16/h3-6H,2H2,1H3,(H2,17,18,19,20)
InChIKeyJUGJPXYBBWQXTC-UHFFFAOYSA-N
XLogP3.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one (CID 63611282) is 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one is CCc1c(O)nc(-c2ccc(SC(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is JUGJPXYBBWQXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-2-9-11(19)17-10(18-12(9)20)7-3-5-8(6-4-7)21-13(14,15)16/h3-6H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 316.30 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 63611282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).