4-phenylpyrimidin-5-amine

• ChemBase ID: 246799
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1(c(N)cncn1)c1ccccc1
• Canonical SMILES: Nc1cncnc1c1ccccc1
• InChI: InChI=1S/C10H9N3/c11-9-6-12-7-13-10(9)8-4-2-1-3-5-8/h1-7H,11H2
• InChIKey: DQFRFPWGQVAOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpyrimidin-5-amine
• IUPAC Traditional name: 4-phenylpyrimidin-5-amine
• Synonyms: 4-phenylpyrimidin-5-amine

Database IDs

• MDL Number: MFCD17012064
• PubChem SID: 164302709
• PubChem CID: 53439036

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2535306
• LogD (pH = 7.4): 1.2538807
• Log P: 1.2538851
• Molar Refractivity: 52.1869 cm^3
• Polarizability: 20.678293 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%