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

• ChemBase ID: 184633
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(c2c(cc(c(c2)CCC)OC)O)c(c2cc3c(OCCO3)cc2)cnc(n1)N
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1nc(N)ncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H23N3O4/c1-3-4-14-9-15(17(26)11-19(14)27-2)21-16(12-24-22(23)25-21)13-5-6-18-20(10-13)29-8-7-28-18/h5-6,9-12,26H,3-4,7-8H2,1-2H3,(H2,23,24,25)
• InChIKey: UYMCEJCRWXFDJS-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-methoxy-4-propylphenol
• IUPAC Traditional name: 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxy-4-propylphenol

Database IDs

• PubChem SID: 164240543
• PubChem CID: 5523162

CALCULATED PROPERTIES

• Acid pKa: 8.200755
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.0290136
• LogD (pH = 7.4): 3.970962
• Log P: 4.0343513
• Molar Refractivity: 110.9138 cm^3
• Polarizability: 44.45979 Å^3
• Polar Surface Area: 99.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds