5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C7H6BrF3N2O3 — CID 103473478

IUPAC5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc(O)c1Br
InChIInChI=1S/C7H6BrF3N2O3/c8-4-5(14)12-3(13-6(4)15)1-16-2-7(9,10)11/h1-2H2,(H2,12,13,14,15)
InChIKeyOXVJNIOQCVUKBU-UHFFFAOYSA-N
MW303.03 g/mol
LogP1.32
Rot. Bonds3

About 5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 103473478) has the molecular formula C7H6BrF3N2O3 and a molecular weight of 303.03 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID103473478
Molecular FormulaC7H6BrF3N2O3
Molecular Weight303.03 g/mol
Exact Mass301.95
IUPAC Name5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc(O)c1Br
InChIInChI=1S/C7H6BrF3N2O3/c8-4-5(14)12-3(13-6(4)15)1-16-2-7(9,10)11/h1-2H2,(H2,12,13,14,15)
InChIKeyOXVJNIOQCVUKBU-UHFFFAOYSA-N
XLogP1.32
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.03
LogP ≤ 51.32
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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 103473478) is 5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is O=c1[nH]c(COCC(F)(F)F)nc(O)c1Br.
What is the InChIKey of 5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is OXVJNIOQCVUKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O3/c8-4-5(14)12-3(13-6(4)15)1-16-2-7(9,10)11/h1-2H2,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 303.03 g/mol, XLogP of 1.32, 3 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-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 103473478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).