6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylquinazoline-2,4,6-triamine

• ChemBase ID: 2165
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nc2c(c(n1)N)cc(cc2)N(Cc1c(ccc(c1)OC)OC)C)N
• Canonical SMILES: COc1ccc(cc1CN(c1ccc2c(c1)c(N)nc(n2)N)C)OC
• InChI: InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
• InChIKey: YBJANOUTWRTBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylquinazoline-2,4,6-triamine
• IUPAC Traditional name: 6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylquinazoline-2,4,6-triamine
• Synonyms: 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline

Database IDs

• PubChem SID: 160965619; 46507703
• PubChem CID: 447021

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53514
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.98121667
• LogD (pH = 7.4): 2.2612295
• Log P: 2.5576286
• Molar Refractivity: 100.4284 cm^3
• Polarizability: 37.76048 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.68
• LOG S: -3.2
• Solubility (Water): 2.13e-01 g/l

DETAILS

DrugBank - DB02427

Drug information: experimental