2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid

C13H20N3O3+ — CID 110277674

IUPAC2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid
SMILESCCc1cc(=O)[nH]c(N2CCCCC2)[n+]1CC(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-10-8-11(17)14-13(16(10)9-12(18)19)15-6-4-3-5-7-15/h8H,2-7,9H2,1H3,(H,18,19)/p+1
InChIKeyAUXIFCRNGGCZJU-UHFFFAOYSA-O
MW266.32 g/mol
LogP0.30
Rot. Bonds4

About 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid

2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid (PubChem CID 110277674) has the molecular formula C13H20N3O3+ and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid
PubChem CID110277674
Molecular FormulaC13H20N3O3+
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid
SMILESCCc1cc(=O)[nH]c(N2CCCCC2)[n+]1CC(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-10-8-11(17)14-13(16(10)9-12(18)19)15-6-4-3-5-7-15/h8H,2-7,9H2,1H3,(H,18,19)/p+1
InChIKeyAUXIFCRNGGCZJU-UHFFFAOYSA-O
XLogP0.30
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid?
The IUPAC name of 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid (CID 110277674) is 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid.
What is the SMILES notation for 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid?
The canonical SMILES for 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid is CCc1cc(=O)[nH]c(N2CCCCC2)[n+]1CC(=O)O.
What is the InChIKey of 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid?
The InChIKey is AUXIFCRNGGCZJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O3/c1-2-10-8-11(17)14-13(16(10)9-12(18)19)15-6-4-3-5-7-15/h8H,2-7,9H2,1H3,(H,18,19)/p+1.
What are the key properties of 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid?
2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid has a molecular weight of 266.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-6-oxo-2-piperidin-1-yl-1H-pyrimidin-3-ium-3-yl)acetic acid is sourced from PubChem (CID 110277674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).