1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C13H14N2O3 — CID 67491873

IUPAC1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)C(CCc2ccccc2)C1=O
InChIInChI=1S/C13H14N2O3/c1-15-12(17)10(11(16)14-13(15)18)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16,18)
InChIKeyDEIDKLIYKLPUAX-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.94
Rot. Bonds3

About 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 67491873) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID67491873
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)C(CCc2ccccc2)C1=O
InChIInChI=1S/C13H14N2O3/c1-15-12(17)10(11(16)14-13(15)18)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16,18)
InChIKeyDEIDKLIYKLPUAX-UHFFFAOYSA-N
XLogP0.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 67491873) is 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)NC(=O)C(CCc2ccccc2)C1=O.
What is the InChIKey of 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DEIDKLIYKLPUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15-12(17)10(11(16)14-13(15)18)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16,18).
What are the key properties of 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 246.27 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 67491873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).