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

C8H7F3N2O3 — CID 123625727

IUPAC[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate
SMILESCCC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c1-2-6(15)16-5-3-4(14)12-7(13-5)8(9,10)11/h3H,2H2,1H3,(H,12,13,14)
InChIKeyAFBBABSORWFWLK-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.10
Rot. Bonds2

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

[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate (PubChem CID 123625727) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate.

Molecular Properties

Compound Name[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate
PubChem CID123625727
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate
SMILESCCC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c1-2-6(15)16-5-3-4(14)12-7(13-5)8(9,10)11/h3H,2H2,1H3,(H,12,13,14)
InChIKeyAFBBABSORWFWLK-UHFFFAOYSA-N
XLogP1.10
TPSA72.05 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 ≤ 51.10
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
4-(difluoromethoxy)-2-methyl-1H-pyrimidin-6-one
CID 139637763
4-(2,2-difluoropropoxy)-2-methyl-1H-pyrimidin-6-one
CID 157879767
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] acetate
CID 87944928
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] propanoate?
The IUPAC name of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate (CID 123625727) is [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate.
What is the SMILES notation for [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate?
The canonical SMILES for [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate is CCC(=O)Oc1cc(=O)[nH]c(C(F)(F)F)n1.
What is the InChIKey of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate?
The InChIKey is AFBBABSORWFWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-2-6(15)16-5-3-4(14)12-7(13-5)8(9,10)11/h3H,2H2,1H3,(H,12,13,14).
What are the key properties of [6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate?
[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-4-yl] propanoate has a molecular weight of 236.15 g/mol, XLogP of 1.10, 2 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] propanoate is sourced from PubChem (CID 123625727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).