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

• ChemBase ID: 209654
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N4O4/c1-24-7-2-3-10-9(6-7)8-4-5-17-13(12(8)18-10)11-14(21)19-16(23)20-15(11)22/h2-3,6,13,17-18H,4-5H2,1H3,(H3,19,20,21,22,23)
• InChIKey: MIIDZCCWOWLYQU-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}-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}-1,3-dihydropyrimidine-2,4-dione

Database IDs

• PubChem SID: 164265564
• PubChem CID: 4835738

CALCULATED PROPERTIES

• Acid pKa: 6.0310264
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.3669511
• LogD (pH = 7.4): -0.87335527
• Log P: -0.82796925
• Molar Refractivity: 94.8313 cm^3
• Polarizability: 33.74038 Å^3
• Polar Surface Area: 115.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds