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

C11H5BrF3IN2O2 — CID 66284770

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)nc(O)c1I
InChIInChI=1S/C11H5BrF3IN2O2/c12-4-1-2-5(6(3-4)11(13,14)15)8-17-9(19)7(16)10(20)18-8/h1-3H,(H2,17,18,19,20)
InChIKeyLXAQZMZQJYBUEH-UHFFFAOYSA-N
MW460.98 g/mol
LogP3.53
Rot. Bonds1

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

2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 66284770) has the molecular formula C11H5BrF3IN2O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
PubChem CID66284770
Molecular FormulaC11H5BrF3IN2O2
Molecular Weight460.98 g/mol
Exact Mass459.85
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)nc(O)c1I
InChIInChI=1S/C11H5BrF3IN2O2/c12-4-1-2-5(6(3-4)11(13,14)15)8-17-9(19)7(16)10(20)18-8/h1-3H,(H2,17,18,19,20)
InChIKeyLXAQZMZQJYBUEH-UHFFFAOYSA-N
XLogP3.53
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one (CID 66284770) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccc(Br)cc2C(F)(F)F)nc(O)c1I.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LXAQZMZQJYBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3IN2O2/c12-4-1-2-5(6(3-4)11(13,14)15)8-17-9(19)7(16)10(20)18-8/h1-3H,(H2,17,18,19,20).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 460.98 g/mol, XLogP of 3.53, 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-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66284770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).