5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione

C8H7F3N2O3 — CID 80643550

IUPAC5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CC(F)(F)F)c1=O
InChIInChI=1S/C8H7F3N2O3/c1-4(14)5-2-12-7(16)13(6(5)15)3-8(9,10)11/h2H,3H2,1H3,(H,12,16)
InChIKeyHKZGAKGKQAIAHH-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.30
Rot. Bonds2

About 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643550) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
PubChem CID80643550
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CC(F)(F)F)c1=O
InChIInChI=1S/C8H7F3N2O3/c1-4(14)5-2-12-7(16)13(6(5)15)3-8(9,10)11/h2H,3H2,1H3,(H,12,16)
InChIKeyHKZGAKGKQAIAHH-UHFFFAOYSA-N
XLogP0.30
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione (CID 80643550) is 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CC(F)(F)F)c1=O.
What is the InChIKey of 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is HKZGAKGKQAIAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-4(14)5-2-12-7(16)13(6(5)15)3-8(9,10)11/h2H,3H2,1H3,(H,12,16).
What are the key properties of 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 236.15 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).