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

C11H6BrF3N2O2S — CID 66313864

IUPAC5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(SC(F)(F)F)cc2)nc(O)c1Br
InChIInChI=1S/C11H6BrF3N2O2S/c12-7-9(18)16-8(17-10(7)19)5-1-3-6(4-2-5)20-11(13,14)15/h1-4H,(H2,16,17,18,19)
InChIKeyBKLJARNPJGKJTN-UHFFFAOYSA-N
MW367.15 g/mol
LogP3.52
Rot. Bonds2

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

5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 66313864) has the molecular formula C11H6BrF3N2O2S and a molecular weight of 367.15 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
PubChem CID66313864
Molecular FormulaC11H6BrF3N2O2S
Molecular Weight367.15 g/mol
Exact Mass365.93
IUPAC Name5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(SC(F)(F)F)cc2)nc(O)c1Br
InChIInChI=1S/C11H6BrF3N2O2S/c12-7-9(18)16-8(17-10(7)19)5-1-3-6(4-2-5)20-11(13,14)15/h1-4H,(H2,16,17,18,19)
InChIKeyBKLJARNPJGKJTN-UHFFFAOYSA-N
XLogP3.52
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one (CID 66313864) is 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccc(SC(F)(F)F)cc2)nc(O)c1Br.
What is the InChIKey of 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is BKLJARNPJGKJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O2S/c12-7-9(18)16-8(17-10(7)19)5-1-3-6(4-2-5)20-11(13,14)15/h1-4H,(H2,16,17,18,19).
What are the key properties of 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 367.15 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66313864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).