5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione

C13H9F3N2O3 — CID 80649586

IUPAC5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C13H9F3N2O3/c1-7(19)10-6-17-12(21)18(11(10)20)9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,17,21)
InChIKeyAUIMXPLRMZZUMX-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.75
Rot. Bonds2

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

5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione (PubChem CID 80649586) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
PubChem CID80649586
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C13H9F3N2O3/c1-7(19)10-6-17-12(21)18(11(10)20)9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,17,21)
InChIKeyAUIMXPLRMZZUMX-UHFFFAOYSA-N
XLogP1.75
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylphenyl)-2,4-dioxo-N-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 3627238
3-(3,4-dimethoxyphenyl)-2,4-dioxo-N-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 16815268
5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione
CID 80643686
5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione
CID 80643787
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698
5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile
CID 80643209
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
CID 3473468
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
5-acetyl-3-(4-methoxy-3-methylphenyl)-1H-pyrimidine-2,4-dione
CID 80642770
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
5-acetyl-3-(3-bromo-5-methylphenyl)-1H-pyrimidine-2,4-dione
CID 107580582

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione (CID 80649586) is 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is AUIMXPLRMZZUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-7(19)10-6-17-12(21)18(11(10)20)9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,17,21).
What are the key properties of 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 298.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80649586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).