[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate

C7H5F3N2O3 — CID 87944928

IUPAC[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate
SMILESCC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O3/c1-3(13)15-5-2-4(14)11-6(12-5)7(8,9)10/h2H,1H3,(H,11,12,14)
InChIKeyRCJRZLQATFYQLE-UHFFFAOYSA-N
MW222.12 g/mol
LogP0.71
Rot. Bonds1

About [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate

[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate (PubChem CID 87944928) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate.

Molecular Properties

Compound Name[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate
PubChem CID87944928
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Name[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate
SMILESCC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O3/c1-3(13)15-5-2-4(14)11-6(12-5)7(8,9)10/h2H,1H3,(H,11,12,14)
InChIKeyRCJRZLQATFYQLE-UHFFFAOYSA-N
XLogP0.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 69908735
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate;2,2,2-trifluoroethanimidamide
CID 87944927
2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241790
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate
CID 123625727
4-(difluoromethoxy)-2-methyl-1H-pyrimidin-6-one
CID 139637763
4-(2,2-difluoropropoxy)-2-methyl-1H-pyrimidin-6-one
CID 157879767
2-methyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240403
2-methyl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240549
4-(2,2-difluoroethoxy)-2-methyl-1H-pyrimidin-6-one
CID 103241905
2-methyl-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 103241916
2-methyl-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241927
(2-methyl-6-oxo-1H-pyrimidin-4-yl) acetate
CID 70552994

Frequently Asked Questions

What is the IUPAC name of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate?
The IUPAC name of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate (CID 87944928) is [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate.
What is the SMILES notation for [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate?
The canonical SMILES for [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate is CC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1.
What is the InChIKey of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate?
The InChIKey is RCJRZLQATFYQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c1-3(13)15-5-2-4(14)11-6(12-5)7(8,9)10/h2H,1H3,(H,11,12,14).
What are the key properties of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate?
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate has a molecular weight of 222.12 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate is sourced from PubChem (CID 87944928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).