1,3-dimethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 798443
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: C1(=CC=C2OCCN2C)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: O=C1N(C)C(=O)C(=CC=C2OCCN2C)C(=O)N1C
• InChI: InChI=1S/C12H15N3O4/c1-13-6-7-19-9(13)5-4-8-10(16)14(2)12(18)15(3)11(8)17/h4-5H,6-7H2,1-3H3
• InChIKey: JZEGWOILOCWEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
• Synonyms: 1,3-dimethyl-5-(2-(3-methyloxazolidin-2-ylidene)ethylidene)pyrimidine-2,4,6-trione

Database IDs

• CAS Number: 428519-06-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9243862
• LogD (pH = 7.4): -0.07300115
• Log P: -0.037748672
• Molar Refractivity: 78.2299 cm^3
• Polarizability: 25.328316 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%