5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C11H6BrF3N2O2 — CID 66284761

IUPAC5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc(O)c1Br
InChIInChI=1S/C11H6BrF3N2O2/c12-7-9(18)16-8(17-10(7)19)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H2,16,17,18,19)
InChIKeyPBSIZYJWOGACIC-UHFFFAOYSA-N
MW335.08 g/mol
LogP2.92
Rot. Bonds1

About 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 66284761) has the molecular formula C11H6BrF3N2O2 and a molecular weight of 335.08 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID66284761
Molecular FormulaC11H6BrF3N2O2
Molecular Weight335.08 g/mol
Exact Mass333.96
IUPAC Name5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc(O)c1Br
InChIInChI=1S/C11H6BrF3N2O2/c12-7-9(18)16-8(17-10(7)19)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H2,16,17,18,19)
InChIKeyPBSIZYJWOGACIC-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 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 66284761) is 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc(O)c1Br.
What is the InChIKey of 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is PBSIZYJWOGACIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O2/c12-7-9(18)16-8(17-10(7)19)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H2,16,17,18,19).
What are the key properties of 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-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 5-bromo-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66284761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).