3-pyrimidin-4-yloxetane-3-carboxylic acid

C8H8N2O3 — CID 82409246

IUPAC3-pyrimidin-4-yloxetane-3-carboxylic acid
SMILESO=C(O)C1(c2ccncn2)COC1
InChIInChI=1S/C8H8N2O3/c11-7(12)8(3-13-4-8)6-1-2-9-5-10-6/h1-2,5H,3-4H2,(H,11,12)
InChIKeyOXTTUZRHOUBTOI-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.17
Rot. Bonds2

About 3-pyrimidin-4-yloxetane-3-carboxylic acid

3-pyrimidin-4-yloxetane-3-carboxylic acid (PubChem CID 82409246) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-pyrimidin-4-yloxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-pyrimidin-4-yloxetane-3-carboxylic acid
PubChem CID82409246
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name3-pyrimidin-4-yloxetane-3-carboxylic acid
SMILESO=C(O)C1(c2ccncn2)COC1
InChIInChI=1S/C8H8N2O3/c11-7(12)8(3-13-4-8)6-1-2-9-5-10-6/h1-2,5H,3-4H2,(H,11,12)
InChIKeyOXTTUZRHOUBTOI-UHFFFAOYSA-N
XLogP-0.17
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-pyrimidin-4-yloxetane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-yloxetane-3-carboxylic acid?
The IUPAC name of 3-pyrimidin-4-yloxetane-3-carboxylic acid (CID 82409246) is 3-pyrimidin-4-yloxetane-3-carboxylic acid.
What is the SMILES notation for 3-pyrimidin-4-yloxetane-3-carboxylic acid?
The canonical SMILES for 3-pyrimidin-4-yloxetane-3-carboxylic acid is O=C(O)C1(c2ccncn2)COC1.
What is the InChIKey of 3-pyrimidin-4-yloxetane-3-carboxylic acid?
The InChIKey is OXTTUZRHOUBTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-7(12)8(3-13-4-8)6-1-2-9-5-10-6/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 3-pyrimidin-4-yloxetane-3-carboxylic acid?
3-pyrimidin-4-yloxetane-3-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-yloxetane-3-carboxylic acid is sourced from PubChem (CID 82409246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).