2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid

C9H6ClF3N2O4 — CID 139510067

IUPAC2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C9H6ClF3N2O4/c1-19-7(18)5(6(16)17)3-2-4(9(11,12)13)15-8(10)14-3/h2,5H,1H3,(H,16,17)
InChIKeyVGWMFQOBCYIALS-UHFFFAOYSA-N
MW298.60 g/mol
LogP1.49
Rot. Bonds3

About 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid

2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid (PubChem CID 139510067) has the molecular formula C9H6ClF3N2O4 and a molecular weight of 298.60 g/mol. Its IUPAC name is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid
PubChem CID139510067
Molecular FormulaC9H6ClF3N2O4
Molecular Weight298.60 g/mol
Exact Mass298.00
IUPAC Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C9H6ClF3N2O4/c1-19-7(18)5(6(16)17)3-2-4(9(11,12)13)15-8(10)14-3/h2,5H,1H3,(H,16,17)
InChIKeyVGWMFQOBCYIALS-UHFFFAOYSA-N
XLogP1.49
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.60
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid (CID 139510067) is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid is COC(=O)C(C(=O)O)c1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is VGWMFQOBCYIALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O4/c1-19-7(18)5(6(16)17)3-2-4(9(11,12)13)15-8(10)14-3/h2,5H,1H3,(H,16,17).
What are the key properties of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid?
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 298.60 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 139510067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).