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

C11H6BrF3N2O2 — CID 63613768

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C11H6BrF3N2O2/c12-5-1-2-6(7(3-5)11(13,14)15)10-16-8(18)4-9(19)17-10/h1-4H,(H2,16,17,18,19)
InChIKeyKETBAHHMJJZUIO-UHFFFAOYSA-N
MW335.08 g/mol
LogP2.92
Rot. Bonds1

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

2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 63613768) has the molecular formula C11H6BrF3N2O2 and a molecular weight of 335.08 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID63613768
Molecular FormulaC11H6BrF3N2O2
Molecular Weight335.08 g/mol
Exact Mass333.96
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C11H6BrF3N2O2/c12-5-1-2-6(7(3-5)11(13,14)15)10-16-8(18)4-9(19)17-10/h1-4H,(H2,16,17,18,19)
InChIKeyKETBAHHMJJZUIO-UHFFFAOYSA-N
XLogP2.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one (CID 63613768) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1cc(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is KETBAHHMJJZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O2/c12-5-1-2-6(7(3-5)11(13,14)15)10-16-8(18)4-9(19)17-10/h1-4H,(H2,16,17,18,19).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 335.08 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 63613768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).