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

• ChemBase ID: 183754
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c1(c(c2cc3c(OCCO3)cc2)cnc(n1)N)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1nc(N)ncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H17N3O4/c1-24-12-3-4-13(15(23)9-12)18-14(10-21-19(20)22-18)11-2-5-16-17(8-11)26-7-6-25-16/h2-5,8-10,23H,6-7H2,1H3,(H2,20,21,22)
• InChIKey: LHDQPGHKAKQRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239664
• PubChem CID: 5437729

CALCULATED PROPERTIES

• Acid pKa: 7.8276825
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6252608
• LogD (pH = 7.4): 2.4950404
• Log P: 2.6317925
• Molar Refractivity: 96.6706 cm^3
• Polarizability: 39.006413 Å^3
• Polar Surface Area: 99.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds