2-methyl-5-phenylpyrimidin-4-amine hydrochloride

• ChemBase ID: 244833
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: c1(nc(ncc1c1ccccc1)C)N.Cl
• Canonical SMILES: Cc1ncc(c(n1)N)c1ccccc1.Cl
• InChI: InChI=1S/C11H11N3.ClH/c1-8-13-7-10(11(12)14-8)9-5-3-2-4-6-9;/h2-7H,1H3,(H2,12,13,14);1H
• InChIKey: RRJNTWFFIAIWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenylpyrimidin-4-amine hydrochloride
• IUPAC Traditional name: 2-methyl-5-phenylpyrimidin-4-amine hydrochloride
• Synonyms: 2-methyl-5-phenylpyrimidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD22741256
• PubChem SID: 164300743
• PubChem CID: 71757594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2810067
• LogD (pH = 7.4): 2.0294504
• Log P: 2.0573392
• Molar Refractivity: 57.4968 cm^3
• Polarizability: 22.438389 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%