1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione

C13H17N3O6 — CID 147689392

IUPAC1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione
SMILESO=C1CN(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1
InChIInChI=1S/C13H17N3O6/c17-11-4-14(1-8-5-20-8)12(18)16(3-10-7-22-10)13(19)15(11)2-9-6-21-9/h8-10H,1-7H2
InChIKeyGQQYEIYRQJHYSZ-UHFFFAOYSA-N
MW311.29 g/mol
LogP-1.13
Rot. Bonds6

About 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione

1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione (PubChem CID 147689392) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione
PubChem CID147689392
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione
SMILESO=C1CN(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1
InChIInChI=1S/C13H17N3O6/c17-11-4-14(1-8-5-20-8)12(18)16(3-10-7-22-10)13(19)15(11)2-9-6-21-9/h8-10H,1-7H2
InChIKeyGQQYEIYRQJHYSZ-UHFFFAOYSA-N
XLogP-1.13
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis(oxiran-2-ylmethyl)imidazolidine-2,4-dione
CID 21297092
1,3-Bis(oxiran-2-ylmethyl)imidazolidine-2,4,5-trione
CID 22592723
1-(Oxiran-2-yl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione
CID 58782997
CID 59456719
CID 59456719
N-[acetyl(oxiran-2-ylmethyl)carbamoyl]-N-(oxiran-2-ylmethyl)acetamide
CID 88863879
N-[methyl(oxiran-2-ylmethyl)carbamoyl]-N-(oxiran-2-ylmethyl)acetamide
CID 123919780
2,4-Dimethyl-6-(oxiran-2-ylmethyl)-8-oxa-2,4,6-triazabicyclo[5.1.0]octane-3,5-dione
CID 164088534

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione (CID 147689392) is 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione is O=C1CN(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1.
What is the InChIKey of 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione?
The InChIKey is GQQYEIYRQJHYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c17-11-4-14(1-8-5-20-8)12(18)16(3-10-7-22-10)13(19)15(11)2-9-6-21-9/h8-10H,1-7H2.
What are the key properties of 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione?
1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione has a molecular weight of 311.29 g/mol, XLogP of -1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione is sourced from PubChem (CID 147689392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).