3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C13H9BrF4N2O3 — CID 21265533

IUPAC3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCCOc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br
InChIInChI=1S/C13H9BrF4N2O3/c1-2-23-9-4-8(7(15)3-6(9)14)20-11(21)5-10(13(16,17)18)19-12(20)22/h3-5H,2H2,1H3,(H,19,22)
InChIKeyONUBLNULVAPGRW-UHFFFAOYSA-N
MW397.12 g/mol
LogP2.84
Rot. Bonds3

About 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 21265533) has the molecular formula C13H9BrF4N2O3 and a molecular weight of 397.12 g/mol. Its IUPAC name is 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID21265533
Molecular FormulaC13H9BrF4N2O3
Molecular Weight397.12 g/mol
Exact Mass395.97
IUPAC Name3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCCOc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br
InChIInChI=1S/C13H9BrF4N2O3/c1-2-23-9-4-8(7(15)3-6(9)14)20-11(21)5-10(13(16,17)18)19-12(20)22/h3-5H,2H2,1H3,(H,19,22)
InChIKeyONUBLNULVAPGRW-UHFFFAOYSA-N
XLogP2.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.12
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 21265533) is 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CCOc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is ONUBLNULVAPGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF4N2O3/c1-2-23-9-4-8(7(15)3-6(9)14)20-11(21)5-10(13(16,17)18)19-12(20)22/h3-5H,2H2,1H3,(H,19,22).
What are the key properties of 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 397.12 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-ethoxy-2-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 21265533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).