5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione

C8H7N5O6 — CID 19067462

IUPAC5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(NC2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C8H7N5O6/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17/h1-2,9H,(H2,10,11,14,15,18)(H2,12,13,16,17,19)
InChIKeyYYNMZSWLLNOEOS-UHFFFAOYSA-N
MW269.17 g/mol
LogP-3.95
Rot. Bonds2

About 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione

5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione (PubChem CID 19067462) has the molecular formula C8H7N5O6 and a molecular weight of 269.17 g/mol. Its IUPAC name is 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione
PubChem CID19067462
Molecular FormulaC8H7N5O6
Molecular Weight269.17 g/mol
Exact Mass269.04
IUPAC Name5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(NC2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C8H7N5O6/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17/h1-2,9H,(H2,10,11,14,15,18)(H2,12,13,16,17,19)
InChIKeyYYNMZSWLLNOEOS-UHFFFAOYSA-N
XLogP-3.95
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 5-3.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione (CID 19067462) is 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(NC2C(=O)NC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione?
The InChIKey is YYNMZSWLLNOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O6/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17/h1-2,9H,(H2,10,11,14,15,18)(H2,12,13,16,17,19).
What are the key properties of 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione?
5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione has a molecular weight of 269.17 g/mol, XLogP of -3.95, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)amino]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 19067462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).