6-(2-aminopyrimidin-4-yl)-4-ethyl-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase ID: 220287
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c12c(c(cc(=O)o2)CC)cc(c(c1C)O)c1nc(ncc1)N
• Canonical SMILES: CCc1cc(=O)oc2c1cc(c1ccnc(n1)N)c(c2C)O
• InChI: InChI=1S/C16H15N3O3/c1-3-9-6-13(20)22-15-8(2)14(21)11(7-10(9)15)12-4-5-18-16(17)19-12/h4-7,21H,3H2,1-2H3,(H2,17,18,19)
• InChIKey: OYYROGJDWYYTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminopyrimidin-4-yl)-4-ethyl-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-(2-aminopyrimidin-4-yl)-4-ethyl-7-hydroxy-8-methylchromen-2-one

Database IDs

• PubChem SID: 164276197
• PubChem CID: 17572109

CALCULATED PROPERTIES

• Acid pKa: 6.6813126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.661251
• LogD (pH = 7.4): 1.9162924
• Log P: 2.6966043
• Molar Refractivity: 83.5286 cm^3
• Polarizability: 32.04925 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds