1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C14H23N3O4 — CID 90180746

IUPAC1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCn1c(=O)n(CCCC)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H23N3O4/c1-3-5-7-15-12(18)16(8-6-4-2)14(20)17(13(15)19)9-11-10-21-11/h11H,3-10H2,1-2H3
InChIKeyZEPLHPCWOYZVIG-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.17
Rot. Bonds8

About 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 90180746) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID90180746
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCn1c(=O)n(CCCC)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H23N3O4/c1-3-5-7-15-12(18)16(8-6-4-2)14(20)17(13(15)19)9-11-10-21-11/h11H,3-10H2,1-2H3
InChIKeyZEPLHPCWOYZVIG-UHFFFAOYSA-N
XLogP0.17
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 90180746) is 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CCCCn1c(=O)n(CCCC)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZEPLHPCWOYZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-5-7-15-12(18)16(8-6-4-2)14(20)17(13(15)19)9-11-10-21-11/h11H,3-10H2,1-2H3.
What are the key properties of 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 297.35 g/mol, XLogP of 0.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 90180746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).