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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).