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

C6H3F3N2O3 — CID 69119349

IUPAC(4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(On1ccc(=O)nc1)C(F)(F)F
InChIInChI=1S/C6H3F3N2O3/c7-6(8,9)5(13)14-11-2-1-4(12)10-3-11/h1-3H
InChIKeyJAIUCSCXKHDPNS-UHFFFAOYSA-N
MW208.09 g/mol
LogP-0.24
Rot. Bonds1

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

(4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 69119349) has the molecular formula C6H3F3N2O3 and a molecular weight of 208.09 g/mol. Its IUPAC name is (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID69119349
Molecular FormulaC6H3F3N2O3
Molecular Weight208.09 g/mol
Exact Mass208.01
IUPAC Name(4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(On1ccc(=O)nc1)C(F)(F)F
InChIInChI=1S/C6H3F3N2O3/c7-6(8,9)5(13)14-11-2-1-4(12)10-3-11/h1-3H
InChIKeyJAIUCSCXKHDPNS-UHFFFAOYSA-N
XLogP-0.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate (CID 69119349) is (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate is O=C(On1ccc(=O)nc1)C(F)(F)F.
What is the InChIKey of (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is JAIUCSCXKHDPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O3/c7-6(8,9)5(13)14-11-2-1-4(12)10-3-11/h1-3H.
What are the key properties of (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate?
(4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 208.09 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 69119349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).