1,3-diazinane-2,4,6-trione

C4H4N2O3 — CID 6211

IUPAC1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)NC(=O)N1
InChIInChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKeyHNYOPLTXPVRDBG-UHFFFAOYSA-N
MW128.09 g/mol
LogP-1.26
Rot. Bonds

About 1,3-diazinane-2,4,6-trione

1,3-diazinane-2,4,6-trione (PubChem CID 6211) has the molecular formula C4H4N2O3 and a molecular weight of 128.09 g/mol. Its IUPAC name is 1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-diazinane-2,4,6-trione
PubChem CID6211
Molecular FormulaC4H4N2O3
Molecular Weight128.09 g/mol
Exact Mass128.02
IUPAC Name1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)NC(=O)N1
InChIInChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
InChIKeyHNYOPLTXPVRDBG-UHFFFAOYSA-N
XLogP-1.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.09
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dihydrouracil
CID 649
5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 90509
5-Methylbarbituric acid
CID 232791
1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 75722
Sodium barbiturate
CID 23686426
5-Fluoropyrimidine-2,4,6(1H,3H,5H)-trione
CID 12560505
CID 67233644
CID 67233644
Pyrimidine-2,4,6(1H,3H,5H)-trione--water (1/2)
CID 71373932
5-Carbamoylbarbituric
CID 52203090
5-Fluoro-5-methylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 15001717
Dihydropyrimidine-4,6(1h,5h)-dione
CID 18184240
5-Mercaptobarbituric
CID 19789988

Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-diazinane-2,4,6-trione (CID 6211) is 1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-diazinane-2,4,6-trione is O=C1CC(=O)NC(=O)N1.
What is the InChIKey of 1,3-diazinane-2,4,6-trione?
The InChIKey is HNYOPLTXPVRDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9).
What are the key properties of 1,3-diazinane-2,4,6-trione?
1,3-diazinane-2,4,6-trione has a molecular weight of 128.09 g/mol, XLogP of -1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).