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

C16H23N3O6 — CID 171460051

IUPAC1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCC2CO2)c(=O)n(CC2CO2)c(=O)n1CCCC1CO1
InChIInChI=1S/C16H23N3O6/c20-14-17(5-1-3-11-8-23-11)15(21)19(7-13-10-25-13)16(22)18(14)6-2-4-12-9-24-12/h11-13H,1-10H2
InChIKeyOGXNIOQGXGGQEU-UHFFFAOYSA-N
MW353.38 g/mol
LogP-1.07
Rot. Bonds10

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

1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 171460051) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID171460051
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCC2CO2)c(=O)n(CC2CO2)c(=O)n1CCCC1CO1
InChIInChI=1S/C16H23N3O6/c20-14-17(5-1-3-11-8-23-11)15(21)19(7-13-10-25-13)16(22)18(14)6-2-4-12-9-24-12/h11-13H,1-10H2
InChIKeyOGXNIOQGXGGQEU-UHFFFAOYSA-N
XLogP-1.07
TPSA103.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 5-1.07
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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Related Compounds

1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 22088527
1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 58435316
1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 172864301
1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 138624753
1,3-dimethyl-5-[4-(oxiran-2-yl)butyl]-1,3,5-triazinane-2,4,6-trione;1,3-dimethyl-5-[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione;1-methyl-3,5-bis[4-(oxiran-2-yl)butyl]-1,3,5-triazinane-2,4,6-trione;1-methyl-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 161213190
1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 86255042
1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 89028199
N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 160936317
1-(4-methylheptyl)-2,4-bis[3-(oxiran-2-yl)propyl]-1,2,4-triazolidine-3,5-dione
CID 118351675
1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 157315329
1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione
CID 88695122
1-methyl-3-(oxiran-2-ylmethyl)-5-[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione
CID 88695518

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 171460051) is 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCC2CO2)c(=O)n(CC2CO2)c(=O)n1CCCC1CO1.
What is the InChIKey of 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OGXNIOQGXGGQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c20-14-17(5-1-3-11-8-23-11)15(21)19(7-13-10-25-13)16(22)18(14)6-2-4-12-9-24-12/h11-13H,1-10H2.
What are the key properties of 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?
1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 353.38 g/mol, XLogP of -1.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 171460051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).