5-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 181777
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1c(c(cnc1N)Cc1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)Cc1cnc(nc1N)N
• InChI: InChI=1S/C13H16N4O/c1-2-18-11-5-3-9(4-6-11)7-10-8-16-13(15)17-12(10)14/h3-6,8H,2,7H2,1H3,(H4,14,15,16,17)
• InChIKey: BEACRNXDXGMHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-diamine

Database IDs

• PubChem SID: 164237687
• PubChem CID: 789778

CALCULATED PROPERTIES

• Acid pKa: 17.34455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6916007
• LogD (pH = 7.4): 1.7676632
• Log P: 1.9560578
• Molar Refractivity: 73.3316 cm^3
• Polarizability: 26.528606 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds