3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid

C11H14N2O4 — CID 66916952

IUPAC3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid
SMILESCCc1cnc(OC(=O)CC(=O)O)nc1CC
InChIInChI=1S/C11H14N2O4/c1-3-7-6-12-11(13-8(7)4-2)17-10(16)5-9(14)15/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyKTRPFNOOTQYAPD-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.98
Rot. Bonds5

About 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid

3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid (PubChem CID 66916952) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid
PubChem CID66916952
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid
SMILESCCc1cnc(OC(=O)CC(=O)O)nc1CC
InChIInChI=1S/C11H14N2O4/c1-3-7-6-12-11(13-8(7)4-2)17-10(16)5-9(14)15/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyKTRPFNOOTQYAPD-UHFFFAOYSA-N
XLogP0.98
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.98
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 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid?
The IUPAC name of 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid (CID 66916952) is 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid?
The canonical SMILES for 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid is CCc1cnc(OC(=O)CC(=O)O)nc1CC.
What is the InChIKey of 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid?
The InChIKey is KTRPFNOOTQYAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-7-6-12-11(13-8(7)4-2)17-10(16)5-9(14)15/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid?
3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diethylpyrimidin-2-yl)oxy-3-oxopropanoic acid is sourced from PubChem (CID 66916952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).