3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H13BrF4N2O4 — CID 10972469

IUPAC3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C16H13BrF4N2O4/c1-7(24)8(2)27-12-5-11(10(18)4-9(12)17)23-14(25)6-13(16(19,20)21)22(3)15(23)26/h4-6,8H,1-3H3
InChIKeyXXVGEGBYFLLTPZ-UHFFFAOYSA-N
MW453.19 g/mol
LogP2.81
Rot. Bonds4

About 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 10972469) has the molecular formula C16H13BrF4N2O4 and a molecular weight of 453.19 g/mol. Its IUPAC name is 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID10972469
Molecular FormulaC16H13BrF4N2O4
Molecular Weight453.19 g/mol
Exact Mass452.00
IUPAC Name3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C16H13BrF4N2O4/c1-7(24)8(2)27-12-5-11(10(18)4-9(12)17)23-14(25)6-13(16(19,20)21)22(3)15(23)26/h4-6,8H,1-3H3
InChIKeyXXVGEGBYFLLTPZ-UHFFFAOYSA-N
XLogP2.81
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-bromo-2-fluoro-5-[(3E)-3-methoxyiminobutan-2-yl]oxyphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 10928953
3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 10983018
3-(4-Bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-trifluoromethyl-2,4(1h,3h)-pyrimidinedione
CID 11080112
3-(4-Bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370842
3-(4-Bromo-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-propan-2-ylideneimidazolidine-2,4-dione
CID 14370843
3-(4-Bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1-prop-2-ynylimidazolidine-2,4-dione
CID 14370857
3-(4-Bromo-5-butoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17770274
Methyl 2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
CID 17812335
5-Fluoro-2-(3-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]bromobenzene
CID 18759297
2-[2-[2-Bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetic acid
CID 18759311
1-Amino-3-[4-bromo-2-fluoro-5-(2-fluoroethoxy)phenyl]-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 19103940
3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 19103941

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 10972469) is 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(=O)C(C)Oc1cc(-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-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is XXVGEGBYFLLTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF4N2O4/c1-7(24)8(2)27-12-5-11(10(18)4-9(12)17)23-14(25)6-13(16(19,20)21)22(3)15(23)26/h4-6,8H,1-3H3.
What are the key properties of 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 453.19 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 10972469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).