3-[2-(3,4-dimethoxyphenyl)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: 201338
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1cc(c(cc1)OC)OC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O5/c1-33-18-8-7-14(13-19(18)34-2)10-12-29-24(31)20(23(30)28-25(29)32)22-21-16(9-11-26-22)15-5-3-4-6-17(15)27-21/h3-8,13,22,26-27,30H,9-12H2,1-2H3,(H,28,32)
• InChIKey: VGQGFSRKOZSTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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: 164257248
• PubChem CID: 3742470

CALCULATED PROPERTIES

• Acid pKa: 6.135053
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7491069
• LogD (pH = 7.4): 1.3078213
• Log P: 1.3546041
• Molar Refractivity: 135.5588 cm^3
• Polarizability: 49.51812 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds