1-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)guanidine

• ChemBase ID: 218099
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1([nH]c(=O)cc(n1)C)NC(=N)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: N=C(Nc1nc(C)cc(=O)[nH]1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N6O/c1-10-8-14(23)21-16(20-10)22-15(17)18-7-6-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-9,19H,6-7H2,1H3,(H4,17,18,20,21,22,23)
• InChIKey: SUTDHLDPXDLEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)guanidine
• IUPAC Traditional name: 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

Database IDs

• PubChem SID: 164274009
• PubChem CID: 16408079

CALCULATED PROPERTIES

• Acid pKa: 11.339614
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.82993966
• LogD (pH = 7.4): -0.76227933
• Log P: 1.3055553
• Molar Refractivity: 99.9109 cm^3
• Polarizability: 34.146027 Å^3
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds