3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid

C13H11N3O3 — CID 116902900

IUPAC3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(c2nccc(-c3ccncc3)n2)COC1
InChIInChI=1S/C13H11N3O3/c17-12(18)13(7-19-8-13)11-15-6-3-10(16-11)9-1-4-14-5-2-9/h1-6H,7-8H2,(H,17,18)
InChIKeyYCAJEFBZVGFEES-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.89
Rot. Bonds3

About 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid

3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid (PubChem CID 116902900) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid
PubChem CID116902900
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(c2nccc(-c3ccncc3)n2)COC1
InChIInChI=1S/C13H11N3O3/c17-12(18)13(7-19-8-13)11-15-6-3-10(16-11)9-1-4-14-5-2-9/h1-6H,7-8H2,(H,17,18)
InChIKeyYCAJEFBZVGFEES-UHFFFAOYSA-N
XLogP0.89
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid (CID 116902900) is 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid is O=C(O)C1(c2nccc(-c3ccncc3)n2)COC1.
What is the InChIKey of 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid?
The InChIKey is YCAJEFBZVGFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-12(18)13(7-19-8-13)11-15-6-3-10(16-11)9-1-4-14-5-2-9/h1-6H,7-8H2,(H,17,18).
What are the key properties of 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid?
3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-4-ylpyrimidin-2-yl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116902900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).