5-benzyl-4-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 30420
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: c1(c(c(nc(n1)C)Cl)Cc1ccccc1)N1CCCC1
• Canonical SMILES: Cc1nc(Cl)c(c(n1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C16H18ClN3/c1-12-18-15(17)14(11-13-7-3-2-4-8-13)16(19-12)20-9-5-6-10-20/h2-4,7-8H,5-6,9-11H2,1H3
• InChIKey: JKZUNGGSKUFOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-benzyl-4-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-Benzyl-4-chloro-2-methyl-6-pyrrolidin-1-yl-pyrimidine

Database IDs

• MDL Number: MFCD07801098
• PubChem SID: 160993727
• PubChem CID: 6483843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.687762
• LogD (pH = 7.4): 4.693286
• Log P: 4.693357
• Molar Refractivity: 85.2331 cm^3
• Polarizability: 31.365942 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false