1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione

C18H16N2O5 — CID 100941850

IUPAC1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione
SMILESO=C1N(Cc2ccccc2)C(=O)C(O)(O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H16N2O5/c21-15-18(24,25)16(22)20(12-14-9-5-2-6-10-14)17(23)19(15)11-13-7-3-1-4-8-13/h1-10,24-25H,11-12H2
InChIKeyNXASFCHCYLNGQI-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.86
Rot. Bonds4

About 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione

1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione (PubChem CID 100941850) has the molecular formula C18H16N2O5 and a molecular weight of 340.33 g/mol. Its IUPAC name is 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione
PubChem CID100941850
Molecular FormulaC18H16N2O5
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC Name1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione
SMILESO=C1N(Cc2ccccc2)C(=O)C(O)(O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H16N2O5/c21-15-18(24,25)16(22)20(12-14-9-5-2-6-10-14)17(23)19(15)11-13-7-3-1-4-8-13/h1-10,24-25H,11-12H2
InChIKeyNXASFCHCYLNGQI-UHFFFAOYSA-N
XLogP0.86
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione (CID 100941850) is 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione is O=C1N(Cc2ccccc2)C(=O)C(O)(O)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione?
The InChIKey is NXASFCHCYLNGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-15-18(24,25)16(22)20(12-14-9-5-2-6-10-14)17(23)19(15)11-13-7-3-1-4-8-13/h1-10,24-25H,11-12H2.
What are the key properties of 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione?
1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione has a molecular weight of 340.33 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 100941850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).