1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione

C15H21N3O6 — CID 11267771

IUPAC1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1(Cn2c(=O)n(CC3(C)CO3)c(=O)n(CC3(C)CO3)c2=O)CO1
InChIInChI=1S/C15H21N3O6/c1-13(7-22-13)4-16-10(19)17(5-14(2)8-23-14)12(21)18(11(16)20)6-15(3)9-24-15/h4-9H2,1-3H3
InChIKeyXVKPDQWVRPRLLJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP-1.46
Rot. Bonds6

About 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 11267771) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID11267771
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1(Cn2c(=O)n(CC3(C)CO3)c(=O)n(CC3(C)CO3)c2=O)CO1
InChIInChI=1S/C15H21N3O6/c1-13(7-22-13)4-16-10(19)17(5-14(2)8-23-14)12(21)18(11(16)20)6-15(3)9-24-15/h4-9H2,1-3H3
InChIKeyXVKPDQWVRPRLLJ-UHFFFAOYSA-N
XLogP-1.46
TPSA103.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 11267771) is 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione is CC1(Cn2c(=O)n(CC3(C)CO3)c(=O)n(CC3(C)CO3)c2=O)CO1.
What is the InChIKey of 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XVKPDQWVRPRLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-13(7-22-13)4-16-10(19)17(5-14(2)8-23-14)12(21)18(11(16)20)6-15(3)9-24-15/h4-9H2,1-3H3.
What are the key properties of 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 339.35 g/mol, XLogP of -1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(2-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 11267771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).