3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione

C13H17N5O3 — CID 134580135

IUPAC3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione
SMILESO=C1CCC(n2cnc(N3CCNCC3)cc2=O)C(=O)N1
InChIInChI=1S/C13H17N5O3/c19-11-2-1-9(13(21)16-11)18-8-15-10(7-12(18)20)17-5-3-14-4-6-17/h7-9,14H,1-6H2,(H,16,19,21)
InChIKeyLKWWRQKEIIRFCQ-UHFFFAOYSA-N
MW291.31 g/mol
LogP-1.37
Rot. Bonds2

About 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione

3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione (PubChem CID 134580135) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione
PubChem CID134580135
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione
SMILESO=C1CCC(n2cnc(N3CCNCC3)cc2=O)C(=O)N1
InChIInChI=1S/C13H17N5O3/c19-11-2-1-9(13(21)16-11)18-8-15-10(7-12(18)20)17-5-3-14-4-6-17/h7-9,14H,1-6H2,(H,16,19,21)
InChIKeyLKWWRQKEIIRFCQ-UHFFFAOYSA-N
XLogP-1.37
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione (CID 134580135) is 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione is O=C1CCC(n2cnc(N3CCNCC3)cc2=O)C(=O)N1.
What is the InChIKey of 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione?
The InChIKey is LKWWRQKEIIRFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c19-11-2-1-9(13(21)16-11)18-8-15-10(7-12(18)20)17-5-3-14-4-6-17/h7-9,14H,1-6H2,(H,16,19,21).
What are the key properties of 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione?
3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione has a molecular weight of 291.31 g/mol, XLogP of -1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-4-piperazin-1-ylpyrimidin-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 134580135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).