N-benzyl-6-chloro-2-methylpyrimidin-4-amine

• ChemBase ID: 44714
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c(cc(nc1C)Cl)NCc1ccccc1
• Canonical SMILES: Clc1cc(NCc2ccccc2)nc(n1)C
• InChI: InChI=1S/C12H12ClN3/c1-9-15-11(13)7-12(16-9)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15,16)
• InChIKey: DQWLCWLYMHHQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-chloro-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-benzyl-6-chloro-2-methylpyrimidin-4-amine
• Synonyms: N-Benzyl-6-chloro-2-methyl-4-pyrimidinamine

Database IDs

• MDL Number: MFCD09972270
• PubChem SID: 162049477
• PubChem CID: 25918907

CALCULATED PROPERTIES

• Acid pKa: 18.503649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.30545
• LogD (pH = 7.4): 3.3209383
• Log P: 3.3211393
• Molar Refractivity: 68.3327 cm^3
• Polarizability: 24.804903 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 69 °C; 63-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%