(2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate

C6H3F3N2O4 — CID 142810615

IUPAC(2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(On1ccc(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C6H3F3N2O4/c7-6(8,9)4(13)15-11-2-1-3(12)10-5(11)14/h1-2H,(H,10,12,14)
InChIKeyQWVYBIWWWMKZEJ-UHFFFAOYSA-N
MW224.09 g/mol
LogP-0.95
Rot. Bonds1

About (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate

(2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 142810615) has the molecular formula C6H3F3N2O4 and a molecular weight of 224.09 g/mol. Its IUPAC name is (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID142810615
Molecular FormulaC6H3F3N2O4
Molecular Weight224.09 g/mol
Exact Mass224.00
IUPAC Name(2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(On1ccc(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C6H3F3N2O4/c7-6(8,9)4(13)15-11-2-1-3(12)10-5(11)14/h1-2H,(H,10,12,14)
InChIKeyQWVYBIWWWMKZEJ-UHFFFAOYSA-N
XLogP-0.95
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.09
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate (CID 142810615) is (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate is O=C(On1ccc(=O)[nH]c1=O)C(F)(F)F.
What is the InChIKey of (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is QWVYBIWWWMKZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O4/c7-6(8,9)4(13)15-11-2-1-3(12)10-5(11)14/h1-2H,(H,10,12,14).
What are the key properties of (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
(2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 224.09 g/mol, XLogP of -0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxopyrimidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 142810615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).