6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

• ChemBase ID: 5772
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: Nc1nc2c(cn1)cc(c(n2)N)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1cc2cnc(nc2nc1N)N)OC
• InChI: InChI=1S/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)
• InChIKey: LRPHIAJXODIASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
• IUPAC Traditional name: 6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
• Synonyms: 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE

Database IDs

• PubChem SID: 99444616; 160969199
• PubChem CID: 21850055

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.820792
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.440903
• LogD (pH = 7.4): 1.4791573
• Log P: 1.4796691
• Molar Refractivity: 85.9393 cm^3
• Polarizability: 32.748436 Å^3
• Polar Surface Area: 109.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -2.98
• Solubility (Water): 3.13e-01 g/l

DETAILS

DrugBank - DB08145

Drug information: experimental