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

C8H8BrF3N2O2 — CID 136890430

IUPAC5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C8H8BrF3N2O2/c1-4-6(9)7(15)14-5(13-4)2-16-3-8(10,11)12/h2-3H2,1H3,(H,13,14,15)
InChIKeyMYYRKFDKGPVQCU-UHFFFAOYSA-N
MW301.06 g/mol
LogP1.92
Rot. Bonds3

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

5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890430) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890430
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C8H8BrF3N2O2/c1-4-6(9)7(15)14-5(13-4)2-16-3-8(10,11)12/h2-3H2,1H3,(H,13,14,15)
InChIKeyMYYRKFDKGPVQCU-UHFFFAOYSA-N
XLogP1.92
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473478
5-bromo-4-hydroxy-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819706
5-bromo-4-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225090
5-fluoro-2-(methoxymethyl)-4-methyl-1H-pyrimidin-6-one
CID 136228721
2-(ethoxymethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228748
5-fluoro-4-methyl-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 136228867
5-bromo-4-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288763
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136842448
5-bromo-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842449
5-bromo-4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842458
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136842464
5-bromo-4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842465

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890430) is 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is Cc1nc(COCC(F)(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is MYYRKFDKGPVQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c1-4-6(9)7(15)14-5(13-4)2-16-3-8(10,11)12/h2-3H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 301.06 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).