1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C15H18N2O3 — CID 69445322

IUPAC1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H18N2O3/c1-3-4-9-16-13(18)10-14(19)17(15(16)20)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeySWDMEBFXRMEYCI-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.48
Rot. Bonds4

About 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 69445322) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID69445322
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H18N2O3/c1-3-4-9-16-13(18)10-14(19)17(15(16)20)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeySWDMEBFXRMEYCI-UHFFFAOYSA-N
XLogP2.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
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-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 69445322) is 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)CC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SWDMEBFXRMEYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-4-9-16-13(18)10-14(19)17(15(16)20)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 274.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 69445322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).