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

C10H11F3N2O4 — CID 80643429

IUPAC5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C10H11F3N2O4/c1-6(16)7-4-14-9(18)15(8(7)17)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H,14,18)
InChIKeyQZKNWFFLOUIOHQ-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.32
Rot. Bonds5

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

5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 80643429) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione
PubChem CID80643429
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C10H11F3N2O4/c1-6(16)7-4-14-9(18)15(8(7)17)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H,14,18)
InChIKeyQZKNWFFLOUIOHQ-UHFFFAOYSA-N
XLogP0.32
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}pyrimidine-2,4(1H,3H)-dione
CID 56877860
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-trifluoroethyl)-1H-pyrimidine-2,4-dione
CID 80643550
5-acetyl-3-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione
CID 80643708
5-Acetyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 80648659
5-Acetyl-3-methyl-1-[2-(trifluoromethoxy)ethyl]pyrimidine-2,4-dione
CID 80649448
3-methyl-5-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 95557299
3-methyl-5-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 95557300
5-acetyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione
CID 105910369
5-acetyl-3-(2,2,3,3-tetrafluoropropyl)-1H-pyrimidine-2,4-dione
CID 106291271

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione (CID 80643429) is 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QZKNWFFLOUIOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-6(16)7-4-14-9(18)15(8(7)17)2-3-19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H,14,18).
What are the key properties of 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione?
5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 280.20 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).