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

C15H12N4O6 — CID 2042273

IUPAC5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(c2ccccc2)C2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C15H12N4O6/c20-10-8(11(21)17-14(24)16-10)7(6-4-2-1-3-5-6)9-12(22)18-15(25)19-13(9)23/h1-5,7-9H,(H2,16,17,20,21,24)(H2,18,19,22,23,25)
InChIKeyXYHLLXVXFQYTDN-UHFFFAOYSA-N
MW344.28 g/mol
LogP-1.27
Rot. Bonds3

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

5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2042273) has the molecular formula C15H12N4O6 and a molecular weight of 344.28 g/mol. Its IUPAC name is 5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID2042273
Molecular FormulaC15H12N4O6
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(c2ccccc2)C2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C15H12N4O6/c20-10-8(11(21)17-14(24)16-10)7(6-4-2-1-3-5-6)9-12(22)18-15(25)19-13(9)23/h1-5,7-9H,(H2,16,17,20,21,24)(H2,18,19,22,23,25)
InChIKeyXYHLLXVXFQYTDN-UHFFFAOYSA-N
XLogP-1.27
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
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-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 2042273) is 5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(c2ccccc2)C2C(=O)NC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XYHLLXVXFQYTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6/c20-10-8(11(21)17-14(24)16-10)7(6-4-2-1-3-5-6)9-12(22)18-15(25)19-13(9)23/h1-5,7-9H,(H2,16,17,20,21,24)(H2,18,19,22,23,25).
What are the key properties of 5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 344.28 g/mol, XLogP of -1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2042273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).