3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione

C13H17N3O2 — CID 168842408

IUPAC3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione
SMILESCC(C)(C)c1ccnc(C2CCC(=O)NC2=O)n1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)9-6-7-14-11(15-9)8-4-5-10(17)16-12(8)18/h6-8H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyXABGPAHQHNKFFG-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.29
Rot. Bonds1

About 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione

3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione (PubChem CID 168842408) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione
PubChem CID168842408
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione
SMILESCC(C)(C)c1ccnc(C2CCC(=O)NC2=O)n1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)9-6-7-14-11(15-9)8-4-5-10(17)16-12(8)18/h6-8H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyXABGPAHQHNKFFG-UHFFFAOYSA-N
XLogP1.29
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione (CID 168842408) is 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione is CC(C)(C)c1ccnc(C2CCC(=O)NC2=O)n1.
What is the InChIKey of 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione?
The InChIKey is XABGPAHQHNKFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)9-6-7-14-11(15-9)8-4-5-10(17)16-12(8)18/h6-8H,4-5H2,1-3H3,(H,16,17,18).
What are the key properties of 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione?
3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione has a molecular weight of 247.30 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpyrimidin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 168842408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).