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

C8H7F3N2O3 — CID 139026971

IUPACmethyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C8H7F3N2O3/c1-16-7(15)3-13-4-12-5(2-6(13)14)8(9,10)11/h2,4H,3H2,1H3
InChIKeyHJJCESXABXFNCA-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.44
Rot. Bonds2

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

methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate (PubChem CID 139026971) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate
PubChem CID139026971
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Namemethyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C8H7F3N2O3/c1-16-7(15)3-13-4-12-5(2-6(13)14)8(9,10)11/h2,4H,3H2,1H3
InChIKeyHJJCESXABXFNCA-UHFFFAOYSA-N
XLogP0.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate (CID 139026971) is methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate is COC(=O)Cn1cnc(C(F)(F)F)cc1=O.
What is the InChIKey of methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate?
The InChIKey is HJJCESXABXFNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-16-7(15)3-13-4-12-5(2-6(13)14)8(9,10)11/h2,4H,3H2,1H3.
What are the key properties of methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate?
methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate has a molecular weight of 236.15 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]acetate is sourced from PubChem (CID 139026971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).