4-(2-acetylpyrimidin-5-yl)oxybutanoic acid

C10H12N2O4 — CID 155388090

IUPAC4-(2-acetylpyrimidin-5-yl)oxybutanoic acid
SMILESCC(=O)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C10H12N2O4/c1-7(13)10-11-5-8(6-12-10)16-4-2-3-9(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyVOJNEWUBVDCKLA-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.92
Rot. Bonds6

About 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid

4-(2-acetylpyrimidin-5-yl)oxybutanoic acid (PubChem CID 155388090) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(2-acetylpyrimidin-5-yl)oxybutanoic acid
PubChem CID155388090
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name4-(2-acetylpyrimidin-5-yl)oxybutanoic acid
SMILESCC(=O)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C10H12N2O4/c1-7(13)10-11-5-8(6-12-10)16-4-2-3-9(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyVOJNEWUBVDCKLA-UHFFFAOYSA-N
XLogP0.92
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid?
The IUPAC name of 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid (CID 155388090) is 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid.
What is the SMILES notation for 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid?
The canonical SMILES for 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid is CC(=O)c1ncc(OCCCC(=O)O)cn1.
What is the InChIKey of 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid?
The InChIKey is VOJNEWUBVDCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7(13)10-11-5-8(6-12-10)16-4-2-3-9(14)15/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid?
4-(2-acetylpyrimidin-5-yl)oxybutanoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetylpyrimidin-5-yl)oxybutanoic acid is sourced from PubChem (CID 155388090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).