4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid

C11H14N2O3 — CID 79424956

IUPAC4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(Cc2ncccn2)CCOCC1
InChIInChI=1S/C11H14N2O3/c14-10(15)11(2-6-16-7-3-11)8-9-12-4-1-5-13-9/h1,4-5H,2-3,6-8H2,(H,14,15)
InChIKeyOSVWDWOKXMGGDI-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.90
Rot. Bonds3

About 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid

4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid (PubChem CID 79424956) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid
PubChem CID79424956
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(Cc2ncccn2)CCOCC1
InChIInChI=1S/C11H14N2O3/c14-10(15)11(2-6-16-7-3-11)8-9-12-4-1-5-13-9/h1,4-5H,2-3,6-8H2,(H,14,15)
InChIKeyOSVWDWOKXMGGDI-UHFFFAOYSA-N
XLogP0.90
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(pyrimidin-2-ylmethyl)oxane-4-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

Related Compounds

4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107517226
4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
4-(fluoromethyl)oxane-4-carboxylic acid
CID 83815747
4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
CID 79425505
4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
CID 62906139
4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid
CID 55132767
4-[[(2-quinolin-8-ylacetyl)amino]methyl]oxane-4-carboxylic acid
CID 120543383
4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid
CID 64773303
1-(quinolin-6-ylmethyl)cyclopropane-1-carboxylic acid
CID 79425635
4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid
CID 97033966
3-ethyloxolane-3-carboxylic acid
CID 62740785
4-(2-fluoroethyl)oxane-4-carboxylic acid
CID 80695924

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid (CID 79424956) is 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid is O=C(O)C1(Cc2ncccn2)CCOCC1.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid?
The InChIKey is OSVWDWOKXMGGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-10(15)11(2-6-16-7-3-11)8-9-12-4-1-5-13-9/h1,4-5H,2-3,6-8H2,(H,14,15).
What are the key properties of 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid?
4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 79424956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).