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

• ChemBase ID: 48362
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: c1(cc(ncn1)Cl)N(Cc1ccccc1)C
• Canonical SMILES: Clc1ncnc(c1)N(Cc1ccccc1)C
• InChI: InChI=1S/C12H12ClN3/c1-16(8-10-5-3-2-4-6-10)12-7-11(13)14-9-15-12/h2-7,9H,8H2,1H3
• InChIKey: ZLYMYVJFFLAFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561826
• PubChem SID: 162053125
• PubChem CID: 53410833

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3000023
• LogD (pH = 7.4): 3.30092
• Log P: 3.300932
• Molar Refractivity: 67.9431 cm^3
• Polarizability: 24.8808 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false