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

• ChemBase ID: 2312
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c12c(nc(nc2N)N)ncc(N(C)Cc2c(ccc(c2)OC)OC)c1
• Canonical SMILES: COc1ccc(cc1CN(c1cnc2c(c1)c(N)nc(n2)N)C)OC
• InChI: InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
• InChIKey: HZTFNSCZLJLPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
• IUPAC Traditional name: 6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
• Synonyms: N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine

Database IDs

• CAS Number: 175354-76-4
• PubChem SID: 46508317; 160965764
• PubChem CID: 444617

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.083317
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.6389079
• LogD (pH = 7.4): 1.6646225
• Log P: 1.6649607
• Molar Refractivity: 99.8443 cm^3
• Polarizability: 36.205944 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.14
• LOG S: -2.98
• Solubility (Water): 3.53e-01 g/l

DETAILS

DrugBank - DB02583

Drug information: experimental