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

C15H11BrF4N2O4 — CID 10983018

IUPAC3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br
InChIInChI=1S/C15H11BrF4N2O4/c1-6(23)7(2)26-11-4-10(9(17)3-8(11)16)22-13(24)5-12(15(18,19)20)21-14(22)25/h3-5,7H,1-2H3,(H,21,25)
InChIKeyAPBFTEQBBYAYNK-UHFFFAOYSA-N
MW439.16 g/mol
LogP2.80
Rot. Bonds4

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

3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 10983018) has the molecular formula C15H11BrF4N2O4 and a molecular weight of 439.16 g/mol. Its IUPAC name is 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID10983018
Molecular FormulaC15H11BrF4N2O4
Molecular Weight439.16 g/mol
Exact Mass437.98
IUPAC Name3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br
InChIInChI=1S/C15H11BrF4N2O4/c1-6(23)7(2)26-11-4-10(9(17)3-8(11)16)22-13(24)5-12(15(18,19)20)21-14(22)25/h3-5,7H,1-2H3,(H,21,25)
InChIKeyAPBFTEQBBYAYNK-UHFFFAOYSA-N
XLogP2.80
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 10983018) is 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Br.
What is the InChIKey of 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is APBFTEQBBYAYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4N2O4/c1-6(23)7(2)26-11-4-10(9(17)3-8(11)16)22-13(24)5-12(15(18,19)20)21-14(22)25/h3-5,7H,1-2H3,(H,21,25).
What are the key properties of 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 439.16 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-fluoro-5-(3-oxobutan-2-yloxy)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10983018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).