5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

• ChemBase ID: 5859
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
• Canonical SMILES: COc1ccc(c(c1)CC#Cc1c(N)nc(nc1CC)N)OC
• InChI: InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
• InChIKey: NNFDQABYXZBKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
• Synonyms: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

Database IDs

• PubChem SID: 99444705; 160969286
• PubChem CID: 25058133

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.598974
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2861941
• LogD (pH = 7.4): 2.5661347
• Log P: 2.7473285
• Molar Refractivity: 89.8965 cm^3
• Polarizability: 33.46839 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -4.24
• Solubility (Water): 1.80e-02 g/l

DETAILS

DrugBank - DB08234

Drug information: experimental