4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid

C11H14N2O3 — CID 86716216

IUPAC4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid
SMILESCc1ncc(C2(C(=O)O)CCOCC2)cn1
InChIInChI=1S/C11H14N2O3/c1-8-12-6-9(7-13-8)11(10(14)15)2-4-16-5-3-11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyKWVLNPQHGPJNIJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.92
Rot. Bonds2

About 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid

4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid (PubChem CID 86716216) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid
PubChem CID86716216
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid
SMILESCc1ncc(C2(C(=O)O)CCOCC2)cn1
InChIInChI=1S/C11H14N2O3/c1-8-12-6-9(7-13-8)11(10(14)15)2-4-16-5-3-11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyKWVLNPQHGPJNIJ-UHFFFAOYSA-N
XLogP0.92
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid (CID 86716216) is 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid is Cc1ncc(C2(C(=O)O)CCOCC2)cn1.
What is the InChIKey of 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid?
The InChIKey is KWVLNPQHGPJNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8-12-6-9(7-13-8)11(10(14)15)2-4-16-5-3-11/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid?
4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrimidin-5-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 86716216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).