5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione

C10H8N4O3 — CID 73333697

IUPAC5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/c2ccncc2)C(=O)N1
InChIInChI=1S/C10H8N4O3/c15-8-7(9(16)14-10(17)13-8)5-12-6-1-3-11-4-2-6/h1-5,7H,(H2,13,14,15,16,17)/b12-5+
InChIKeySZDVTXIOTXAVOU-LFYBBSHMSA-N
MW232.20 g/mol
LogP-0.23
Rot. Bonds2

About 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione

5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 73333697) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID73333697
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/c2ccncc2)C(=O)N1
InChIInChI=1S/C10H8N4O3/c15-8-7(9(16)14-10(17)13-8)5-12-6-1-3-11-4-2-6/h1-5,7H,(H2,13,14,15,16,17)/b12-5+
InChIKeySZDVTXIOTXAVOU-LFYBBSHMSA-N
XLogP-0.23
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(pyridin-4-yliminomethyl)-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-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione (CID 73333697) is 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/c2ccncc2)C(=O)N1.
What is the InChIKey of 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SZDVTXIOTXAVOU-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-8-7(9(16)14-10(17)13-8)5-12-6-1-3-11-4-2-6/h1-5,7H,(H2,13,14,15,16,17)/b12-5+.
What are the key properties of 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 232.20 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-4-yliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 73333697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).