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

• ChemBase ID: 214694
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H18N4O4/c1-21-16(23)12(15(22)20-17(21)24)14-13-9(5-6-18-14)10-7-8(25-2)3-4-11(10)19-13/h3-4,7,14,18-19,22H,5-6H2,1-2H3,(H,20,24)
• InChIKey: WQPPDOMXHRLGIE-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-methyl-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-methyl-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164270604
• PubChem CID: 4968071

CALCULATED PROPERTIES

• Acid pKa: 6.0601063
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1377699
• LogD (pH = 7.4): -0.6228542
• Log P: -0.5790098
• Molar Refractivity: 99.728 cm^3
• Polarizability: 35.576614 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds