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

• ChemBase ID: 215508
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccc(cc1)OC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O4/c1-28-13-12-18-17-5-3-4-6-19(17)26-21(18)22(28)20-23(30)27-25(32)29(24(20)31)14-11-15-7-9-16(33-2)10-8-15/h3-10,22,26,30H,11-14H2,1-2H3,(H,27,32)
• InChIKey: LPLYJZXCQZDDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271418
• PubChem CID: 16406089

CALCULATED PROPERTIES

• Acid pKa: 7.1513195
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3262906
• LogD (pH = 7.4): 2.4118075
• Log P: 2.6084986
• Molar Refractivity: 134.3903 cm^3
• Polarizability: 48.836624 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds