2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]-4-ethyl-5-methoxyphenol

• ChemBase ID: 188381
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c2c(cc(c(c2)CC)OC)O)c(cnc(n1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cnc(nc1c1cc(CC)c(cc1O)OC)N
• InChI: InChI=1S/C20H21N3O3/c1-4-12-9-15(17(24)10-18(12)26-3)19-16(11-22-20(21)23-19)13-5-7-14(25-2)8-6-13/h5-11,24H,4H2,1-3H3,(H2,21,22,23)
• InChIKey: KAJZGYFJEAWMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]-4-ethyl-5-methoxyphenol
• IUPAC Traditional name: 2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]-4-ethyl-5-methoxyphenol

Database IDs

• PubChem SID: 164244291
• PubChem CID: 5577464

CALCULATED PROPERTIES

• Acid pKa: 8.213002
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.9135292
• LogD (pH = 7.4): 3.857227
• Log P: 3.9189787
• Molar Refractivity: 101.8186 cm^3
• Polarizability: 40.85127 Å^3
• Polar Surface Area: 90.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds