2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-yl]-5-methoxyphenol

• ChemBase ID: 183981
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(c(c(nc(n1)N)C)c1cc2c(OCCO2)cc1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1nc(N)nc(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H19N3O4/c1-11-18(12-3-6-16-17(9-12)27-8-7-26-16)19(23-20(21)22-11)14-5-4-13(25-2)10-15(14)24/h3-6,9-10,24H,7-8H2,1-2H3,(H2,21,22,23)
• InChIKey: VKDYFTWCSWHRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-yl]-5-methoxyphenol
• IUPAC Traditional name: 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-yl]-5-methoxyphenol

Database IDs

• PubChem SID: 164239891
• PubChem CID: 5449385

CALCULATED PROPERTIES

• Molar Refractivity: 101.2621 cm^3
• Polarizability: 40.769703 Å^3
• Polar Surface Area: 99.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.830549
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7331634
• LogD (pH = 7.4): 2.6267889
• Log P: 2.7631626

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds