1,3-bis(4-amino-2-methylquinolin-6-yl)urea

• ChemBase ID: 4032
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1c2c(N)cc(C)nc2ccc1NC(=O)Nc1cc2c(N)cc(C)nc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(N)cc(n2)C)Nc1ccc2c(c1)c(N)cc(n2)C
• InChI: InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
• InChIKey: HOUSDILKOJMENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-amino-2-methylquinolin-6-yl)urea
• IUPAC Traditional name: aminoquinuride dihydrochloride
• Synonyms: N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea

Database IDs

• PubChem SID: 160967467; 46506738
• PubChem CID: 71166

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.518541
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5478865
• LogD (pH = 7.4): -0.4782081
• Log P: 2.038853
• Molar Refractivity: 112.4792 cm^3
• Polarizability: 43.13769 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.55
• LOG S: -4.53
• Solubility (Water): 1.11e-02 g/l

DETAILS

DrugBank - DB04452

Drug information: experimental