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

C7H6BrF3N2O2 — CID 103473503

IUPAC5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)ncc1Br
InChIInChI=1S/C7H6BrF3N2O2/c8-4-1-12-5(13-6(4)14)2-15-3-7(9,10)11/h1H,2-3H2,(H,12,13,14)
InChIKeyLHVQTAPLZMGQBH-UHFFFAOYSA-N
MW287.04 g/mol
LogP1.61
Rot. Bonds3

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

5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 103473503) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID103473503
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Name5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)F)ncc1Br
InChIInChI=1S/C7H6BrF3N2O2/c8-4-1-12-5(13-6(4)14)2-15-3-7(9,10)11/h1H,2-3H2,(H,12,13,14)
InChIKeyLHVQTAPLZMGQBH-UHFFFAOYSA-N
XLogP1.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-2-(methoxymethyl)-3,4-dihydropyrimidin-4-one
CID 66315126
5-Fluoro-2-(methoxymethyl)pyrimidin-4-ol
CID 40151942
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146644
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146645
2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473451
5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473478
5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473504
5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473505
5-bromo-4-hydroxy-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819706
5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819711
5-bromo-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 66314911
5-Bromo-2-(ethoxymethyl)pyrimidin-4-ol
CID 66316575

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 103473503) is 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is O=c1[nH]c(COCC(F)(F)F)ncc1Br.
What is the InChIKey of 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is LHVQTAPLZMGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c8-4-1-12-5(13-6(4)14)2-15-3-7(9,10)11/h1H,2-3H2,(H,12,13,14).
What are the key properties of 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 287.04 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 103473503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).