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

• ChemBase ID: 184422
• Molecular Formular: C19H22N4O6
• Molecular Mass: 402.40118
• Monoisotopic Mass: 402.15393444
• SMILES: C\1(=C/c2cc3c(OCO3)cc2)/C(=O)N(C(=O)NC1=O)CCCCCCNC(=O)N
• Canonical SMILES: NC(=O)NCCCCCCN1C(=O)NC(=O)/C(=C/c2ccc3c(c2)OCO3)/C1=O
• InChI: InChI=1S/C19H22N4O6/c20-18(26)21-7-3-1-2-4-8-23-17(25)13(16(24)22-19(23)27)9-12-5-6-14-15(10-12)29-11-28-14/h5-6,9-10H,1-4,7-8,11H2,(H3,20,21,26)(H,22,24,27)/b13-9-
• InChIKey: VOAGDAAQLKQLKI-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240332
• PubChem CID: 1779235

CALCULATED PROPERTIES

• Acid pKa: 8.085613
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.78397673
• LogD (pH = 7.4): 0.70467424
• Log P: 0.7850901
• Molar Refractivity: 101.5671 cm^3
• Polarizability: 38.965485 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds