3-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 208733
• Molecular Formular: C23H21FN4O3
• Molecular Mass: 420.4362432
• Monoisotopic Mass: 420.15976877
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccc(F)cc1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Fc1ccc(cc1)CCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H21FN4O3/c24-14-7-5-13(6-8-14)10-12-28-22(30)18(21(29)27-23(28)31)20-19-16(9-11-25-20)15-3-1-2-4-17(15)26-19/h1-8,20,25-26,29H,9-12H2,(H,27,31)
• InChIKey: SQJFGFRYTXTCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164264643
• PubChem CID: 4834691

CALCULATED PROPERTIES

• Acid pKa: 6.225455
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.220025
• LogD (pH = 7.4): 1.8545094
• Log P: 1.8917778
• Molar Refractivity: 122.8488 cm^3
• Polarizability: 44.13675 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds