6-N-[(3,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

• ChemBase ID: 3617
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(nc2c(c(n1)N)cc(cn2)N(Cc1cc(cc(c1)OC)OC)C)N
• Canonical SMILES: COc1cc(cc(c1)OC)CN(c1cnc2c(c1)c(N)nc(n2)N)C
• InChI: InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
• InChIKey: XWCCXDBXMCTZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-[(3,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
• IUPAC Traditional name: 6-N-[(3,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
• Synonyms: 2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine

Database IDs

• PubChem SID: 160967055; 46505335
• PubChem CID: 447022

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08332
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.6389045
• LogD (pH = 7.4): 1.6646225
• Log P: 1.6649607
• Molar Refractivity: 99.8443 cm^3
• Polarizability: 36.20667 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.16
• LOG S: -3.0
• Solubility (Water): 3.38e-01 g/l

DETAILS

DrugBank - DB03987

Drug information: experimental