3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid

C13H18N2O6 — CID 69196454

IUPAC3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1cnc(OC)nc1OC
InChIInChI=1S/C13H18N2O6/c1-5-7(2)21-12(18)9(11(16)17)8-6-14-13(20-4)15-10(8)19-3/h6-7,9H,5H2,1-4H3,(H,16,17)
InChIKeyAZDCEXHRLZDQJZ-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.00
Rot. Bonds7

About 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid

3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid (PubChem CID 69196454) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid
PubChem CID69196454
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1cnc(OC)nc1OC
InChIInChI=1S/C13H18N2O6/c1-5-7(2)21-12(18)9(11(16)17)8-6-14-13(20-4)15-10(8)19-3/h6-7,9H,5H2,1-4H3,(H,16,17)
InChIKeyAZDCEXHRLZDQJZ-UHFFFAOYSA-N
XLogP1.00
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid (CID 69196454) is 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid is CCC(C)OC(=O)C(C(=O)O)c1cnc(OC)nc1OC.
What is the InChIKey of 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid?
The InChIKey is AZDCEXHRLZDQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-5-7(2)21-12(18)9(11(16)17)8-6-14-13(20-4)15-10(8)19-3/h6-7,9H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid?
3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-(2,4-dimethoxypyrimidin-5-yl)-3-oxopropanoic acid is sourced from PubChem (CID 69196454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).