3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C21H14BrClF4N2O5 — CID 174177083

IUPAC3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(=O)COc1ccc(Br)cc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C21H14BrClF4N2O5/c1-10(30)9-33-15-4-3-11(22)5-17(15)34-16-7-14(13(24)6-12(16)23)29-19(31)8-18(21(25,26)27)28(2)20(29)32/h3-8H,9H2,1-2H3
InChIKeyMOJNRKSOUHOENQ-UHFFFAOYSA-N
MW565.70 g/mol
LogP4.87
Rot. Bonds6

About 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 174177083) has the molecular formula C21H14BrClF4N2O5 and a molecular weight of 565.70 g/mol. Its IUPAC name is 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID174177083
Molecular FormulaC21H14BrClF4N2O5
Molecular Weight565.70 g/mol
Exact Mass563.97
IUPAC Name3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(=O)COc1ccc(Br)cc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C21H14BrClF4N2O5/c1-10(30)9-33-15-4-3-11(22)5-17(15)34-16-7-14(13(24)6-12(16)23)29-19(31)8-18(21(25,26)27)28(2)20(29)32/h3-8H,9H2,1-2H3
InChIKeyMOJNRKSOUHOENQ-UHFFFAOYSA-N
XLogP4.87
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
CID 174178590
2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178572
3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
5-fluoro-2-[5-fluoro-2-(2-oxopropoxy)phenoxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 174177081
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl] acetate
CID 70151063
cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
CID 171512638
methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate
CID 18619204
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178580
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid
CID 167137276

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 174177083) is 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(=O)COc1ccc(Br)cc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is MOJNRKSOUHOENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClF4N2O5/c1-10(30)9-33-15-4-3-11(22)5-17(15)34-16-7-14(13(24)6-12(16)23)29-19(31)8-18(21(25,26)27)28(2)20(29)32/h3-8H,9H2,1-2H3.
What are the key properties of 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 565.70 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 174177083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).