5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

• ChemBase ID: 1865
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: Nc1nc(N)c2c(c(cnc2n1)CN(c1cc(OC)c(OC)c(OC)c1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)N(Cc1cnc2c(c1C)c(N)nc(n2)N)C
• InChI: InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
• InChIKey: PEGMMEYCSOZKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
• Synonyms: 2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine

Database IDs

• PubChem SID: 160965320; 46508492
• PubChem CID: 447815

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.059938
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.010261
• LogD (pH = 7.4): 2.020578
• Log P: 2.020711
• Molar Refractivity: 111.3487 cm^3
• Polarizability: 40.505363 Å^3
• Polar Surface Area: 121.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -3.31
• Solubility (Water): 1.88e-01 g/l

DETAILS

DrugBank - DB02104

Drug information: experimental