2-N-(4-aminophenyl)-4-N,4-N,6-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 113860
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: n1c(nc(cc1N(C)C)C)Nc1ccc(N)cc1
• Canonical SMILES: Cc1nc(Nc2ccc(cc2)N)nc(c1)N(C)C
• InChI: InChI=1S/C13H17N5/c1-9-8-12(18(2)3)17-13(15-9)16-11-6-4-10(14)5-7-11/h4-8H,14H2,1-3H3,(H,15,16,17)
• InChIKey: LYQRHCXHOCPMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-aminophenyl)-4-N,4-N,6-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 2-N-(4-aminophenyl)-4-N,4-N,6-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(4-aminophenyl)-N~4~,N~4~,6-trimethylpyrimidine-2,4-diamine

Database IDs

• PubChem SID: 162106957
• PubChem CID: 71300250

CALCULATED PROPERTIES

• Acid pKa: 15.131986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9608331
• LogD (pH = 7.4): 2.0951755
• Log P: 2.1733928
• Molar Refractivity: 75.1885 cm^3
• Polarizability: 26.988667 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.223

Product Information

• Purity: 95+%