3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C13H9BrF4N2O3 — CID 21265627

IUPAC3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C13H9BrF4N2O3/c1-19-10(13(16,17)18)5-11(21)20(12(19)22)8-4-9(23-2)6(14)3-7(8)15/h3-5H,1-2H3
InChIKeyBXUGKLVXLVIZTK-UHFFFAOYSA-N
MW397.12 g/mol
LogP2.47
Rot. Bonds2

About 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265627) has the molecular formula C13H9BrF4N2O3 and a molecular weight of 397.12 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265627
Molecular FormulaC13H9BrF4N2O3
Molecular Weight397.12 g/mol
Exact Mass395.97
IUPAC Name3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C13H9BrF4N2O3/c1-19-10(13(16,17)18)5-11(21)20(12(19)22)8-4-9(23-2)6(14)3-7(8)15/h3-5H,1-2H3
InChIKeyBXUGKLVXLVIZTK-UHFFFAOYSA-N
XLogP2.47
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.12
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265627) is 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is BXUGKLVXLVIZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N2O3/c1-19-10(13(16,17)18)5-11(21)20(12(19)22)8-4-9(23-2)6(14)3-7(8)15/h3-5H,1-2H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 397.12 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).