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

• ChemBase ID: 219837
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c12c(c(cc(=O)o2)CCCC)cc(c(c1C)O)c1nc(ncc1)N
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(c1ccnc(n1)N)c(c2C)O
• InChI: InChI=1S/C18H19N3O3/c1-3-4-5-11-8-15(22)24-17-10(2)16(23)13(9-12(11)17)14-6-7-20-18(19)21-14/h6-9,23H,3-5H2,1-2H3,(H2,19,20,21)
• InChIKey: KMPDNLYICWJCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275747
• PubChem CID: 17571722

CALCULATED PROPERTIES

• Acid pKa: 6.6804376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5503347
• LogD (pH = 7.4): 2.8047254
• Log P: 3.5857418
• Molar Refractivity: 92.7306 cm^3
• Polarizability: 35.732555 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds