5-benzyl-6-chloro-N,N-diethyl-2-methylpyrimidin-4-amine

• ChemBase ID: 30419
• Molecular Formular: C16H20ClN3
• Molecular Mass: 289.8031
• Monoisotopic Mass: 289.13457534
• SMILES: c1(c(nc(nc1Cl)C)N(CC)CC)Cc1ccccc1
• Canonical SMILES: CCN(c1nc(C)nc(c1Cc1ccccc1)Cl)CC
• InChI: InChI=1S/C16H20ClN3/c1-4-20(5-2)16-14(15(17)18-12(3)19-16)11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3
• InChIKey: LZAHZZXJYLHUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-6-chloro-N,N-diethyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-benzyl-6-chloro-N,N-diethyl-2-methylpyrimidin-4-amine
• Synonyms: (5-Benzyl-6-chloro-2-methyl-pyrimidin-4-yl)-diethyl-amine

Database IDs

• MDL Number: MFCD07801097
• PubChem SID: 160993726
• PubChem CID: 6483842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.012188
• LogD (pH = 7.4): 5.01778
• Log P: 5.0178514
• Molar Refractivity: 87.1893 cm^3
• Polarizability: 32.095135 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false