6-(4-fluorophenyl)pyrimidine-2,4-diamine

• ChemBase ID: 8773
• Molecular Formular: C10H9FN4
• Molecular Mass: 204.2036632
• Monoisotopic Mass: 204.08112453
• SMILES: c1(ccc(cc1)c1nc(nc(c1)N)N)F
• Canonical SMILES: Fc1ccc(cc1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C10H9FN4/c11-7-3-1-6(2-4-7)8-5-9(12)15-10(13)14-8/h1-5H,(H4,12,13,14,15)
• InChIKey: UJHDGCSPZQBXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(4-fluorophenyl)pyrimidine-2,4-diamine
• Synonyms: 2,4-Diamino-6-(4-fluorophenyl)pyrimidine; 2,4-Diamino-6-(4-fluorophenyl)pyrimidine 97%; 6-(4-Fluorophenyl)pyriMidine-2,4-diaMine

Database IDs

• CAS Number: 175137-25-4
• MDL Number: MFCD00052076
• PubChem SID: 160972080
• PubChem CID: 2736757

CALCULATED PROPERTIES

• Acid pKa: 16.7968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35852757
• LogD (pH = 7.4): 1.6486739
• Log P: 1.8409047
• Molar Refractivity: 57.3632 cm^3
• Polarizability: 21.409145 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%