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

• ChemBase ID: 218501
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CC(N1)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCC1Cc2c3ccccc3[nH]c2C(N1)c1c(O)[nH]c(=O)n(c1=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H26N4O4/c1-3-15-12-18-17-6-4-5-7-19(17)27-21(18)22(26-15)20-23(30)28-25(32)29(24(20)31)13-14-8-10-16(33-2)11-9-14/h4-11,15,22,26-27,30H,3,12-13H2,1-2H3,(H,28,32)
• InChIKey: MUKRCJBRCWHPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274411
• PubChem CID: 16408461

CALCULATED PROPERTIES

• Acid pKa: 6.2690034
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3458513
• LogD (pH = 7.4): 2.0520406
• Log P: 2.0595706
• Molar Refractivity: 133.2834 cm^3
• Polarizability: 48.834385 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds