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

C14H11BrF4N2O3 — CID 11080112

IUPAC3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C14H11BrF4N2O3/c1-3-24-10-5-9(8(16)4-7(10)15)21-12(22)6-11(14(17,18)19)20(2)13(21)23/h4-6H,3H2,1-2H3
InChIKeyLWWJJFHBMSXBTJ-UHFFFAOYSA-N
MW411.15 g/mol
LogP2.86
Rot. Bonds3

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

3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11080112) has the molecular formula C14H11BrF4N2O3 and a molecular weight of 411.15 g/mol. Its IUPAC name is 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11080112
Molecular FormulaC14H11BrF4N2O3
Molecular Weight411.15 g/mol
Exact Mass409.99
IUPAC Name3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C14H11BrF4N2O3/c1-3-24-10-5-9(8(16)4-7(10)15)21-12(22)6-11(14(17,18)19)20(2)13(21)23/h4-6H,3H2,1-2H3
InChIKeyLWWJJFHBMSXBTJ-UHFFFAOYSA-N
XLogP2.86
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.15
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11080112) is 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is LWWJJFHBMSXBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF4N2O3/c1-3-24-10-5-9(8(16)4-7(10)15)21-12(22)6-11(14(17,18)19)20(2)13(21)23/h4-6H,3H2,1-2H3.
What are the key properties of 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 411.15 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-ethoxy-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11080112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).