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

C9H8N4O6 — CID 5141165

IUPAC5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CC2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C9H8N4O6/c14-4-2(5(15)11-8(18)10-4)1-3-6(16)12-9(19)13-7(3)17/h2-3H,1H2,(H2,10,11,14,15,18)(H2,12,13,16,17,19)
InChIKeyOGOQOKAXHCOJLP-UHFFFAOYSA-N
MW268.19 g/mol
LogP-2.66
Rot. Bonds2

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

5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 5141165) has the molecular formula C9H8N4O6 and a molecular weight of 268.19 g/mol. Its IUPAC name is 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID5141165
Molecular FormulaC9H8N4O6
Molecular Weight268.19 g/mol
Exact Mass268.04
IUPAC Name5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CC2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C9H8N4O6/c14-4-2(5(15)11-8(18)10-4)1-3-6(16)12-9(19)13-7(3)17/h2-3H,1H2,(H2,10,11,14,15,18)(H2,12,13,16,17,19)
InChIKeyOGOQOKAXHCOJLP-UHFFFAOYSA-N
XLogP-2.66
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-2.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 5141165) is 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CC2C(=O)NC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OGOQOKAXHCOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O6/c14-4-2(5(15)11-8(18)10-4)1-3-6(16)12-9(19)13-7(3)17/h2-3H,1H2,(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)methyl]-1,3-diazinane-2,4,6-trione?
5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 268.19 g/mol, XLogP of -2.66, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5141165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).