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

• ChemBase ID: 180721
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(c2c(cc(c(c2)CC)OC)O)c(c2cc3c(OCCO3)cc2)cnc(n1)N
• Canonical SMILES: COc1cc(O)c(cc1CC)c1nc(N)ncc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H21N3O4/c1-3-12-8-14(16(25)10-18(12)26-2)20-15(11-23-21(22)24-20)13-4-5-17-19(9-13)28-7-6-27-17/h4-5,8-11,25H,3,6-7H2,1-2H3,(H2,22,23,24)
• InChIKey: GKACITUUHUHRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236631
• PubChem CID: 5571066

CALCULATED PROPERTIES

• Acid pKa: 8.211389
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.584463
• LogD (pH = 7.4): 3.527819
• Log P: 3.5897825
• Molar Refractivity: 106.3128 cm^3
• Polarizability: 42.615643 Å^3
• Polar Surface Area: 99.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds