5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

C11H13F3N2O4 — CID 80648659

IUPAC5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESCC(=O)c1cn(CCOCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C11H13F3N2O4/c1-7(17)8-5-16(10(19)15(2)9(8)18)3-4-20-6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyPGCNBDJAIFCUIE-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.33
Rot. Bonds5

About 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione

5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 80648659) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
PubChem CID80648659
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
SMILESCC(=O)c1cn(CCOCC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C11H13F3N2O4/c1-7(17)8-5-16(10(19)15(2)9(8)18)3-4-20-6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyPGCNBDJAIFCUIE-UHFFFAOYSA-N
XLogP0.33
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-1-[2-(trifluoromethoxy)ethyl]pyrimidine-2,4-dione
CID 66328173
5-Ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 66330917
5-Acetyl-3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
CID 80501135
5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione
CID 80643429
5-Acetyl-1-(2,2-difluoroethyl)-3-methylpyrimidine-2,4-dione
CID 80649445
5-Acetyl-3-methyl-1-[2-(trifluoromethoxy)ethyl]pyrimidine-2,4-dione
CID 80649448
5-Acetyl-3-methyl-1-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 80649874
5-Acetyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 80649965
5-Acetyl-1-(2-fluoroethyl)-3-methylpyrimidine-2,4-dione
CID 80694434
5-Acetyl-1-(3-fluoropropyl)-3-methylpyrimidine-2,4-dione
CID 81106376
1,3-Dimethyl-5-(2,2,2-trifluoroacetyl)pyrimidine-2,4-dione
CID 81430473
1,3-Dimethyl-5-[2-(2,2,2-trifluoroethoxy)acetyl]pyrimidine-2,4-dione
CID 103206504

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione (CID 80648659) is 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is CC(=O)c1cn(CCOCC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is PGCNBDJAIFCUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-7(17)8-5-16(10(19)15(2)9(8)18)3-4-20-6-11(12,13)14/h5H,3-4,6H2,1-2H3.
What are the key properties of 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione?
5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 294.23 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 80648659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).