(2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate

C7H5F3N2O4 — CID 137394679

IUPAC(2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cc(=O)[nH]c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C7H5F3N2O4/c8-7(9,10)5(14)16-2-3-1-4(13)12-6(15)11-3/h1H,2H2,(H2,11,12,13,15)
InChIKeyHXDVDUWUMCTGNV-UHFFFAOYSA-N
MW238.12 g/mol
LogP-0.33
Rot. Bonds2

About (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate

(2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate (PubChem CID 137394679) has the molecular formula C7H5F3N2O4 and a molecular weight of 238.12 g/mol. Its IUPAC name is (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate
PubChem CID137394679
Molecular FormulaC7H5F3N2O4
Molecular Weight238.12 g/mol
Exact Mass238.02
IUPAC Name(2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cc(=O)[nH]c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C7H5F3N2O4/c8-7(9,10)5(14)16-2-3-1-4(13)12-6(15)11-3/h1H,2H2,(H2,11,12,13,15)
InChIKeyHXDVDUWUMCTGNV-UHFFFAOYSA-N
XLogP-0.33
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate (CID 137394679) is (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate is O=C(OCc1cc(=O)[nH]c(=O)[nH]1)C(F)(F)F.
What is the InChIKey of (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate?
The InChIKey is HXDVDUWUMCTGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4/c8-7(9,10)5(14)16-2-3-1-4(13)12-6(15)11-3/h1H,2H2,(H2,11,12,13,15).
What are the key properties of (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate?
(2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate has a molecular weight of 238.12 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 137394679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).