3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid

C10H12N2O5 — CID 54448863

IUPAC3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid
SMILESCCOC(=O)C(OC)(C(=O)O)c1ncccn1
InChIInChI=1S/C10H12N2O5/c1-3-17-9(15)10(16-2,8(13)14)7-11-5-4-6-12-7/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyWTMPUUFDJLMWKK-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.03
Rot. Bonds5

About 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid

3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid (PubChem CID 54448863) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid
PubChem CID54448863
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid
SMILESCCOC(=O)C(OC)(C(=O)O)c1ncccn1
InChIInChI=1S/C10H12N2O5/c1-3-17-9(15)10(16-2,8(13)14)7-11-5-4-6-12-7/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyWTMPUUFDJLMWKK-UHFFFAOYSA-N
XLogP-0.03
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid?
The IUPAC name of 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid (CID 54448863) is 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid is CCOC(=O)C(OC)(C(=O)O)c1ncccn1.
What is the InChIKey of 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid?
The InChIKey is WTMPUUFDJLMWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-3-17-9(15)10(16-2,8(13)14)7-11-5-4-6-12-7/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid?
3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid has a molecular weight of 240.22 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methoxy-3-oxo-2-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 54448863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).