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

C16H12F4N2O3 — CID 10937183

IUPAC3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1OCC
InChIInChI=1S/C16H12F4N2O3/c1-4-9-6-10(17)11(7-12(9)25-5-2)22-14(23)8-13(16(18,19)20)21(3)15(22)24/h1,6-8H,5H2,2-3H3
InChIKeyCQHDZBSHHCDONZ-UHFFFAOYSA-N
MW356.28 g/mol
LogP2.07
Rot. Bonds3

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

3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 10937183) has the molecular formula C16H12F4N2O3 and a molecular weight of 356.28 g/mol. Its IUPAC name is 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID10937183
Molecular FormulaC16H12F4N2O3
Molecular Weight356.28 g/mol
Exact Mass356.08
IUPAC Name3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1OCC
InChIInChI=1S/C16H12F4N2O3/c1-4-9-6-10(17)11(7-12(9)25-5-2)22-14(23)8-13(16(18,19)20)21(3)15(22)24/h1,6-8H,5H2,2-3H3
InChIKeyCQHDZBSHHCDONZ-UHFFFAOYSA-N
XLogP2.07
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 10937183) is 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)cc1OCC.
What is the InChIKey of 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is CQHDZBSHHCDONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O3/c1-4-9-6-10(17)11(7-12(9)25-5-2)22-14(23)8-13(16(18,19)20)21(3)15(22)24/h1,6-8H,5H2,2-3H3.
What are the key properties of 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 356.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-4-ethynyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 10937183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).