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

C14H21N3O5 — CID 164769143

IUPAC1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O
InChIInChI=1S/C14H21N3O5/c1-2-5-15-12(18)16(6-3-10-8-21-10)14(20)17(13(15)19)7-4-11-9-22-11/h10-11H,2-9H2,1H3
InChIKeyPPSGNOIMBXGILF-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.84
Rot. Bonds8

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

1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 164769143) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione
PubChem CID164769143
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O
InChIInChI=1S/C14H21N3O5/c1-2-5-15-12(18)16(6-3-10-8-21-10)14(20)17(13(15)19)7-4-11-9-22-11/h10-11H,2-9H2,1H3
InChIKeyPPSGNOIMBXGILF-UHFFFAOYSA-N
XLogP-0.84
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.84
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione (CID 164769143) is 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione is CCCn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O.
What is the InChIKey of 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PPSGNOIMBXGILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-2-5-15-12(18)16(6-3-10-8-21-10)14(20)17(13(15)19)7-4-11-9-22-11/h10-11H,2-9H2,1H3.
What are the key properties of 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 311.34 g/mol, XLogP of -0.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(oxiran-2-yl)ethyl]-5-propyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 164769143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).