5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione

C12H16N4O4 — CID 7310975

IUPAC5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCCN2CCCC2=O)C(=O)N1
InChIInChI=1S/C12H16N4O4/c17-9-3-1-5-16(9)6-2-4-13-7-8-10(18)14-12(20)15-11(8)19/h7-8H,1-6H2,(H2,14,15,18,19,20)/b13-7+
InChIKeyJFJIPAKILHFOKV-NTUHNPAUSA-N
MW280.28 g/mol
LogP-0.95
Rot. Bonds5

About 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione

5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7310975) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7310975
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCCN2CCCC2=O)C(=O)N1
InChIInChI=1S/C12H16N4O4/c17-9-3-1-5-16(9)6-2-4-13-7-8-10(18)14-12(20)15-11(8)19/h7-8H,1-6H2,(H2,14,15,18,19,20)/b13-7+
InChIKeyJFJIPAKILHFOKV-NTUHNPAUSA-N
XLogP-0.95
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7310975) is 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/CCCN2CCCC2=O)C(=O)N1.
What is the InChIKey of 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is JFJIPAKILHFOKV-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-9-3-1-5-16(9)6-2-4-13-7-8-10(18)14-12(20)15-11(8)19/h7-8H,1-6H2,(H2,14,15,18,19,20)/b13-7+.
What are the key properties of 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione?
5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 280.28 g/mol, XLogP of -0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-oxopyrrolidin-1-yl)propyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7310975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).