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

C12H8BrF3N2O2 — CID 63611937

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C12H8BrF3N2O2/c1-5-10(19)17-9(18-11(5)20)7-3-2-6(13)4-8(7)12(14,15)16/h2-4H,1H3,(H2,17,18,19,20)
InChIKeyJEOATFNVQHZYMU-UHFFFAOYSA-N
MW349.11 g/mol
LogP3.23
Rot. Bonds1

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

2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one (PubChem CID 63611937) has the molecular formula C12H8BrF3N2O2 and a molecular weight of 349.11 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
PubChem CID63611937
Molecular FormulaC12H8BrF3N2O2
Molecular Weight349.11 g/mol
Exact Mass347.97
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C12H8BrF3N2O2/c1-5-10(19)17-9(18-11(5)20)7-3-2-6(13)4-8(7)12(14,15)16/h2-4H,1H3,(H2,17,18,19,20)
InChIKeyJEOATFNVQHZYMU-UHFFFAOYSA-N
XLogP3.23
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 53.23
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-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one (CID 63611937) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one is Cc1c(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The InChIKey is JEOATFNVQHZYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2/c1-5-10(19)17-9(18-11(5)20)7-3-2-6(13)4-8(7)12(14,15)16/h2-4H,1H3,(H2,17,18,19,20).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one has a molecular weight of 349.11 g/mol, XLogP of 3.23, 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-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63611937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).