3,5-dimethyl-1,3,5-triazepane-2,4,6-trione

C6H9N3O3 — CID 155106929

IUPAC3,5-dimethyl-1,3,5-triazepane-2,4,6-trione
SMILESCN1C(=O)CNC(=O)N(C)C1=O
InChIInChI=1S/C6H9N3O3/c1-8-4(10)3-7-5(11)9(2)6(8)12/h3H2,1-2H3,(H,7,11)
InChIKeyCADYWOBUXHYBPR-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.78
Rot. Bonds

About 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione

3,5-dimethyl-1,3,5-triazepane-2,4,6-trione (PubChem CID 155106929) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione.

Molecular Properties

Compound Name3,5-dimethyl-1,3,5-triazepane-2,4,6-trione
PubChem CID155106929
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name3,5-dimethyl-1,3,5-triazepane-2,4,6-trione
SMILESCN1C(=O)CNC(=O)N(C)C1=O
InChIInChI=1S/C6H9N3O3/c1-8-4(10)3-7-5(11)9(2)6(8)12/h3H2,1-2H3,(H,7,11)
InChIKeyCADYWOBUXHYBPR-UHFFFAOYSA-N
XLogP-0.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione?
The IUPAC name of 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione (CID 155106929) is 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione.
What is the SMILES notation for 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione?
The canonical SMILES for 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione is CN1C(=O)CNC(=O)N(C)C1=O.
What is the InChIKey of 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione?
The InChIKey is CADYWOBUXHYBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-8-4(10)3-7-5(11)9(2)6(8)12/h3H2,1-2H3,(H,7,11).
What are the key properties of 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione?
3,5-dimethyl-1,3,5-triazepane-2,4,6-trione has a molecular weight of 171.16 g/mol, XLogP of -0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,3,5-triazepane-2,4,6-trione is sourced from PubChem (CID 155106929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).