5-(3,4-dimethoxyphenyl)-2,6-bis[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

• ChemBase ID: 184611
• Molecular Formular: C30H33N3O6
• Molecular Mass: 531.59952
• Monoisotopic Mass: 531.23693579
• SMILES: c1(c(nc(nc1Cc1cc(c(cc1)OC)OC)Cc1cc(c(cc1)OC)OC)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cc1nc(N)c(c(n1)Cc1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H33N3O6/c1-34-22-10-7-18(14-25(22)37-4)13-21-29(20-9-12-24(36-3)27(17-20)39-6)30(31)33-28(32-21)16-19-8-11-23(35-2)26(15-19)38-5/h7-12,14-15,17H,13,16H2,1-6H3,(H2,31,32,33)
• InChIKey: FBDMNTKWCITLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-2,6-bis[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-2,6-bis[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-amine

Database IDs

• PubChem SID: 164240521
• PubChem CID: 1787819

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 4.5275474
• LogD (pH = 7.4): 4.691247
• Log P: 4.693797
• Molar Refractivity: 150.3113 cm^3
• Polarizability: 58.43874 Å^3
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds