5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione

C13H16N4O6 — CID 121312930

IUPAC5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione
SMILESCC1C(=O)NC(=O)N(CC(C)N2C(=O)NC(=O)C(C)C2=O)C1=O
InChIInChI=1S/C13H16N4O6/c1-5(17-11(21)7(3)9(19)15-13(17)23)4-16-10(20)6(2)8(18)14-12(16)22/h5-7H,4H2,1-3H3,(H,14,18,22)(H,15,19,23)
InChIKeyOTAKHPPGCIULSU-UHFFFAOYSA-N
MW324.29 g/mol
LogP-1.20
Rot. Bonds3

About 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione

5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione (PubChem CID 121312930) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione
PubChem CID121312930
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione
SMILESCC1C(=O)NC(=O)N(CC(C)N2C(=O)NC(=O)C(C)C2=O)C1=O
InChIInChI=1S/C13H16N4O6/c1-5(17-11(21)7(3)9(19)15-13(17)23)4-16-10(20)6(2)8(18)14-12(16)22/h5-7H,4H2,1-3H3,(H,14,18,22)(H,15,19,23)
InChIKeyOTAKHPPGCIULSU-UHFFFAOYSA-N
XLogP-1.20
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione (CID 121312930) is 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione is CC1C(=O)NC(=O)N(CC(C)N2C(=O)NC(=O)C(C)C2=O)C1=O.
What is the InChIKey of 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OTAKHPPGCIULSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-5(17-11(21)7(3)9(19)15-13(17)23)4-16-10(20)6(2)8(18)14-12(16)22/h5-7H,4H2,1-3H3,(H,14,18,22)(H,15,19,23).
What are the key properties of 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione?
5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 324.29 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(5-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)propyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 121312930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).