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

• ChemBase ID: 220318
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c12c(c(cc(=O)o2)CCC)cc(c(c1C)O)c1nc(ncc1)N
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(c1ccnc(n1)N)c(c2C)O
• InChI: InChI=1S/C17H17N3O3/c1-3-4-10-7-14(21)23-16-9(2)15(22)12(8-11(10)16)13-5-6-19-17(18)20-13/h5-8,22H,3-4H2,1-2H3,(H2,18,19,20)
• InChIKey: TZBVKMMOCKWTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276228
• PubChem CID: 17572141

CALCULATED PROPERTIES

• Acid pKa: 6.68047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.105768
• LogD (pH = 7.4): 2.3601828
• Log P: 3.1411731
• Molar Refractivity: 88.1296 cm^3
• Polarizability: 33.890636 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds