{6-[(5Z)-2,4,6-trioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinan-1-yl]hexyl}urea

• ChemBase ID: 199591
• Molecular Formular: C21H28N4O7
• Molecular Mass: 448.46962
• Monoisotopic Mass: 448.19579926
• SMILES: C\1(=C/c2cc(c(c(c2)OC)OC)OC)/C(=O)N(C(=O)NC1=O)CCCCCCNC(=O)N
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C\1/C(=O)NC(=O)N(C1=O)CCCCCCNC(=O)N
• InChI: InChI=1S/C21H28N4O7/c1-30-15-11-13(12-16(31-2)17(15)32-3)10-14-18(26)24-21(29)25(19(14)27)9-7-5-4-6-8-23-20(22)28/h10-12H,4-9H2,1-3H3,(H3,22,23,28)(H,24,26,29)/b14-10-
• InChIKey: COMDRIRIPOCXNX-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[(5Z)-2,4,6-trioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinan-1-yl]hexyl}urea
• IUPAC Traditional name: 6-[(5Z)-2,4,6-trioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinan-1-yl]hexylurea

Database IDs

• PubChem SID: 164255501
• PubChem CID: 6513338

CALCULATED PROPERTIES

• Acid pKa: 8.085578
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.68772936
• LogD (pH = 7.4): 0.608421
• Log P: 0.6888428
• Molar Refractivity: 115.1898 cm^3
• Polarizability: 44.0578 Å^3
• Polar Surface Area: 149.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds