2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 219049
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1c(C)cc(nc1=O)C)c[nH]2
• InChI: InChI=1S/C19H22N4O3/c1-12-8-13(2)23(19(25)22-12)11-18(24)20-7-6-14-10-21-17-5-4-15(26-3)9-16(14)17/h4-5,8-10,21H,6-7,11H2,1-3H3,(H,20,24)
• InChIKey: CTMYDUYVEZTWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164274959
• PubChem CID: 16408974

CALCULATED PROPERTIES

• Acid pKa: 15.331581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8843591
• LogD (pH = 7.4): 0.88435924
• Log P: 0.88435924
• Molar Refractivity: 99.9919 cm^3
• Polarizability: 38.632427 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds