3-oxo-3-pyrimidin-2-ylpropanoic acid

C7H6N2O3 — CID 55266074

IUPAC3-oxo-3-pyrimidin-2-ylpropanoic acid
SMILESO=C(O)CC(=O)c1ncccn1
InChIInChI=1S/C7H6N2O3/c10-5(4-6(11)12)7-8-2-1-3-9-7/h1-3H,4H2,(H,11,12)
InChIKeyGSHHUBYXDPBSND-UHFFFAOYSA-N
MW166.14 g/mol
LogP0.13
Rot. Bonds3

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

3-oxo-3-pyrimidin-2-ylpropanoic acid (PubChem CID 55266074) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 3-oxo-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Name3-oxo-3-pyrimidin-2-ylpropanoic acid
PubChem CID55266074
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name3-oxo-3-pyrimidin-2-ylpropanoic acid
SMILESO=C(O)CC(=O)c1ncccn1
InChIInChI=1S/C7H6N2O3/c10-5(4-6(11)12)7-8-2-1-3-9-7/h1-3H,4H2,(H,11,12)
InChIKeyGSHHUBYXDPBSND-UHFFFAOYSA-N
XLogP0.13
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxo-3-pyrimidin-2-ylpropanoic acid?
The IUPAC name of 3-oxo-3-pyrimidin-2-ylpropanoic acid (CID 55266074) is 3-oxo-3-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for 3-oxo-3-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for 3-oxo-3-pyrimidin-2-ylpropanoic acid is O=C(O)CC(=O)c1ncccn1.
What is the InChIKey of 3-oxo-3-pyrimidin-2-ylpropanoic acid?
The InChIKey is GSHHUBYXDPBSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c10-5(4-6(11)12)7-8-2-1-3-9-7/h1-3H,4H2,(H,11,12).
What are the key properties of 3-oxo-3-pyrimidin-2-ylpropanoic acid?
3-oxo-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 166.14 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 55266074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).