1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

C12H17N3O5 — CID 58581447

IUPAC1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O
InChIInChI=1S/C12H17N3O5/c1-13-10(16)14(4-2-8-6-19-8)12(18)15(11(13)17)5-3-9-7-20-9/h8-9H,2-7H2,1H3
InChIKeyJFFBQGYTMWNMDC-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.71
Rot. Bonds6

About 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 58581447) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID58581447
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O
InChIInChI=1S/C12H17N3O5/c1-13-10(16)14(4-2-8-6-19-8)12(18)15(11(13)17)5-3-9-7-20-9/h8-9H,2-7H2,1H3
InChIKeyJFFBQGYTMWNMDC-UHFFFAOYSA-N
XLogP-1.71
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Triglycidyl isocyanurate
CID 17142
Teroxirone
CID 6917771
beta-Triglycidyl isocyanurate, (+)-
CID 198383
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[3-(2-oxiranyl)propyl]-
CID 20507540
Triglycidyl isocyanurate, (S,S,S)-
CID 11197252
1-Methyl-3,5-bis((oxiran-2-yl)methyl)-1,3,5-triazinane-2,4,6-trione
CID 22922743
Triglycidyl isocyanurate, (R,S,S)-
CID 23725045
1,3,5-Tris[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 13186939
1,3,5-Tris[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 13590230
1,3,5-Tris[1-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 17762835
1,3,5-Tris(3-methyloxiran-2-yl)-1,3,5-triazinane-2,4,6-trione
CID 18624306
1,3,5-Tris[(3-ethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20507543

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 58581447) is 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O.
What is the InChIKey of 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JFFBQGYTMWNMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-13-10(16)14(4-2-8-6-19-8)12(18)15(11(13)17)5-3-9-7-20-9/h8-9H,2-7H2,1H3.
What are the key properties of 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 283.28 g/mol, XLogP of -1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58581447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).