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

• ChemBase ID: 3349
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1c(N)nc(N)c2c(C)c(cnc12)Cc1c(OC)ccc(OC)c1
• Canonical SMILES: COc1ccc(cc1Cc1cnc2c(c1C)c(N)nc(n2)N)OC
• InChI: InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
• InChIKey: VJXSSYDSOJBUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160966790; 46506046
• PubChem CID: 54369

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.064833
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4268844
• LogD (pH = 7.4): 2.437522
• Log P: 2.4376593
• Molar Refractivity: 95.5815 cm^3
• Polarizability: 34.91302 Å^3
• Polar Surface Area: 109.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.23
• LOG S: -3.71
• Solubility (Water): 6.40e-02 g/l

DETAILS

DrugBank - DB03695

Drug information: experimental