3-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylurea

• ChemBase ID: 192196
• Molecular Formular: C24H28N6O3
• Molecular Mass: 448.51752
• Monoisotopic Mass: 448.22228879
• SMILES: c1(N/C(=N/C(=O)Nc2ccccc2)/NCCc2cc(c(cc2)OC)OC)nc(cc(n1)C)C
• Canonical SMILES: COc1cc(CCN/C(=N\C(=O)Nc2ccccc2)/Nc2nc(C)cc(n2)C)ccc1OC
• InChI: InChI=1S/C24H28N6O3/c1-16-14-17(2)27-23(26-16)29-22(30-24(31)28-19-8-6-5-7-9-19)25-13-12-18-10-11-20(32-3)21(15-18)33-4/h5-11,14-15H,12-13H2,1-4H3,(H3,25,26,27,28,29,30,31)
• InChIKey: LNSHVYDROJNBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylurea
• IUPAC Traditional name: 3-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-1-phenylurea

Database IDs

• PubChem SID: 164248106
• PubChem CID: 1594808

CALCULATED PROPERTIES

• Acid pKa: 10.631946
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.3840523
• LogD (pH = 7.4): 3.384608
• Log P: 3.38486
• Molar Refractivity: 129.1365 cm^3
• Polarizability: 47.78533 Å^3
• Polar Surface Area: 109.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds