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

• ChemBase ID: 211456
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(c3c([nH]2)cccc3)CCN1C)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C25H26N4O3/c1-13-11-14(2)21(15(3)12-13)29-24(31)19(23(30)27-25(29)32)22-20-17(9-10-28(22)4)16-7-5-6-8-18(16)26-20/h5-8,11-12,22,26,30H,9-10H2,1-4H3,(H,27,32)
• InChIKey: VUPWSFBSTNNZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267366
• PubChem CID: 4838370

CALCULATED PROPERTIES

• Acid pKa: 6.9889245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6936727
• LogD (pH = 7.4): 3.5928736
• Log P: 3.9239185
• Molar Refractivity: 133.4607 cm^3
• Polarizability: 47.91553 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds