3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid

C13H16N2O3 — CID 116896281

IUPAC3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid
SMILESCc1cc(C2CCC2)nc(C2(C(=O)O)COC2)n1
InChIInChI=1S/C13H16N2O3/c1-8-5-10(9-3-2-4-9)15-11(14-8)13(12(16)17)6-18-7-13/h5,9H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyTZJGXAGBYQYNGM-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.41
Rot. Bonds3

About 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid

3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid (PubChem CID 116896281) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid
PubChem CID116896281
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid
SMILESCc1cc(C2CCC2)nc(C2(C(=O)O)COC2)n1
InChIInChI=1S/C13H16N2O3/c1-8-5-10(9-3-2-4-9)15-11(14-8)13(12(16)17)6-18-7-13/h5,9H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyTZJGXAGBYQYNGM-UHFFFAOYSA-N
XLogP1.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid (CID 116896281) is 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid is Cc1cc(C2CCC2)nc(C2(C(=O)O)COC2)n1.
What is the InChIKey of 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid?
The InChIKey is TZJGXAGBYQYNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-5-10(9-3-2-4-9)15-11(14-8)13(12(16)17)6-18-7-13/h5,9H,2-4,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid?
3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116896281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).