4-N,4-N-dimethyl-5-phenylpyrimidine-2,4-diamine

• ChemBase ID: 40391
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: c1(nc(ncc1c1ccccc1)N)N(C)C
• Canonical SMILES: Nc1ncc(c(n1)N(C)C)c1ccccc1
• InChI: InChI=1S/C12H14N4/c1-16(2)11-10(8-14-12(13)15-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14,15)
• InChIKey: OEFGVUAVFLCYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N,4-N-dimethyl-5-phenylpyrimidine-2,4-diamine
• IUPAC Traditional name: 4-N,4-N-dimethyl-5-phenylpyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~-dimethyl-5-phenyl-2,4-pyrimidinediamine

Database IDs

• CAS Number: 320424-61-1
• MDL Number: MFCD00127225
• PubChem SID: 162045154
• PubChem CID: 2763468

CALCULATED PROPERTIES

• Acid pKa: 17.041643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0560685
• LogD (pH = 7.4): 2.1128683
• Log P: 2.2493222
• Molar Refractivity: 67.247 cm^3
• Polarizability: 25.474525 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%