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

• ChemBase ID: 214552
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)C(c1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)C(c1ccccc1)C
• InChI: InChI=1S/C24H24N4O4/c1-13(14-6-4-3-5-7-14)28-23(30)19(22(29)27-24(28)31)21-20-16(10-11-25-21)17-12-15(32-2)8-9-18(17)26-20/h3-9,12-13,21,25-26,29H,10-11H2,1-2H3,(H,27,31)
• InChIKey: CXGJFWDEGVAWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270462
• PubChem CID: 4967828

CALCULATED PROPERTIES

• Acid pKa: 6.1908875
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0236022
• LogD (pH = 7.4): 1.6306096
• Log P: 1.6704117
• Molar Refractivity: 128.7594 cm^3
• Polarizability: 46.992294 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds