2-pyrimidin-2-ylpropanedioic acid

C7H6N2O4 — CID 55267291

IUPAC2-pyrimidin-2-ylpropanedioic acid
SMILESO=C(O)C(C(=O)O)c1ncccn1
InChIInChI=1S/C7H6N2O4/c10-6(11)4(7(12)13)5-8-2-1-3-9-5/h1-4H,(H,10,11)(H,12,13)
InChIKeyFRWAYXIAIRWAHZ-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.27
Rot. Bonds3

About 2-pyrimidin-2-ylpropanedioic acid

2-pyrimidin-2-ylpropanedioic acid (PubChem CID 55267291) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-pyrimidin-2-ylpropanedioic acid.

Molecular Properties

Compound Name2-pyrimidin-2-ylpropanedioic acid
PubChem CID55267291
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Name2-pyrimidin-2-ylpropanedioic acid
SMILESO=C(O)C(C(=O)O)c1ncccn1
InChIInChI=1S/C7H6N2O4/c10-6(11)4(7(12)13)5-8-2-1-3-9-5/h1-4H,(H,10,11)(H,12,13)
InChIKeyFRWAYXIAIRWAHZ-UHFFFAOYSA-N
XLogP-0.27
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
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 2-pyrimidin-2-ylpropanedioic acid?
The IUPAC name of 2-pyrimidin-2-ylpropanedioic acid (CID 55267291) is 2-pyrimidin-2-ylpropanedioic acid.
What is the SMILES notation for 2-pyrimidin-2-ylpropanedioic acid?
The canonical SMILES for 2-pyrimidin-2-ylpropanedioic acid is O=C(O)C(C(=O)O)c1ncccn1.
What is the InChIKey of 2-pyrimidin-2-ylpropanedioic acid?
The InChIKey is FRWAYXIAIRWAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c10-6(11)4(7(12)13)5-8-2-1-3-9-5/h1-4H,(H,10,11)(H,12,13).
What are the key properties of 2-pyrimidin-2-ylpropanedioic acid?
2-pyrimidin-2-ylpropanedioic acid has a molecular weight of 182.14 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylpropanedioic acid is sourced from PubChem (CID 55267291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).