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

C18H27N3O6 — CID 20507540

IUPAC1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCC2CO2)c(=O)n(CCCC2CO2)c(=O)n1CCCC1CO1
InChIInChI=1S/C18H27N3O6/c22-16-19(7-1-4-13-10-25-13)17(23)21(9-3-6-15-12-27-15)18(24)20(16)8-2-5-14-11-26-14/h13-15H,1-12H2
InChIKeyUVMLJTNJURWGQW-UHFFFAOYSA-N
MW381.43 g/mol
LogP-0.29
Rot. Bonds12

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

1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 20507540) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID20507540
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCC2CO2)c(=O)n(CCCC2CO2)c(=O)n1CCCC1CO1
InChIInChI=1S/C18H27N3O6/c22-16-19(7-1-4-13-10-25-13)17(23)21(9-3-6-15-12-27-15)18(24)20(16)8-2-5-14-11-26-14/h13-15H,1-12H2
InChIKeyUVMLJTNJURWGQW-UHFFFAOYSA-N
XLogP-0.29
TPSA103.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 5-0.29
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[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 20507540) is 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCC2CO2)c(=O)n(CCCC2CO2)c(=O)n1CCCC1CO1.
What is the InChIKey of 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UVMLJTNJURWGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c22-16-19(7-1-4-13-10-25-13)17(23)21(9-3-6-15-12-27-15)18(24)20(16)8-2-5-14-11-26-14/h13-15H,1-12H2.
What are the key properties of 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 381.43 g/mol, XLogP of -0.29, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20507540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).