5-phenylpyrimidin-4-amine

• ChemBase ID: 124507
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1(c(ncnc1)N)c1ccccc1
• Canonical SMILES: Nc1ncncc1c1ccccc1
• InChI: InChI=1S/C10H9N3/c11-10-9(6-12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)
• InChIKey: RIQAUNNLIXGOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyrimidin-4-amine
• IUPAC Traditional name: 5-phenylpyrimidin-4-amine
• Synonyms: 5-phenyl-4-pyrimidinamine; 5-phenylpyrimidin-4-amine

Database IDs

• CAS Number: 21419-05-6
• MDL Number: MFCD00094707
• PubChem SID: 162218860
• PubChem CID: 233337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2784853
• LogD (pH = 7.4): 1.4595652
• Log P: 1.4624923
• Molar Refractivity: 52.8724 cm^3
• Polarizability: 20.674126 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%