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

• ChemBase ID: 124831
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c(N(Cc2ccccc2)C)ccnc1Cl
• Canonical SMILES: Clc1nccc(n1)N(Cc1ccccc1)C
• InChI: InChI=1S/C12H12ClN3/c1-16(9-10-5-3-2-4-6-10)11-7-8-14-12(13)15-11/h2-8H,9H2,1H3
• InChIKey: NTDMPTKAKGKWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-methylpyrimidin-4-amine
• IUPAC Traditional name: N-benzyl-2-chloro-N-methylpyrimidin-4-amine
• Synonyms: N-benzyl-2-chloro-N-methylpyrimidin-4-amine

Database IDs

• PubChem SID: 162219184
• PubChem CID: 52343057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3847792
• LogD (pH = 7.4): 3.3852541
• Log P: 3.3852603
• Molar Refractivity: 67.5756 cm^3
• Polarizability: 24.943104 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true