6-phenylpyrimidine-2,4-diamine

• ChemBase ID: 244388
• Molecular Formular: C10H10N4
• Molecular Mass: 186.2132
• Monoisotopic Mass: 186.09054634
• SMILES: n1c(nc(cc1N)c1ccccc1)N
• Canonical SMILES: Nc1nc(N)nc(c1)c1ccccc1
• InChI: InChI=1S/C10H10N4/c11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)
• InChIKey: ZISKLPYPMZTPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-phenylpyrimidine-2,4-diamine
• Synonyms: 6-phenylpyrimidine-2,4-diamine

Database IDs

• MDL Number: MFCD00496789
• PubChem SID: 164300298
• PubChem CID: 12655160

CALCULATED PROPERTIES

• Acid pKa: 16.792614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24957193
• LogD (pH = 7.4): 1.5237339
• Log P: 1.6982027
• Molar Refractivity: 57.1468 cm^3
• Polarizability: 21.785774 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%