4-amino-2-(benzylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 812057
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c1(c(nc(nc1)SCc1ccccc1)N)C=O
• Canonical SMILES: O=Cc1cnc(nc1N)SCc1ccccc1
• InChI: InChI=1S/C12H11N3OS/c13-11-10(7-16)6-14-12(15-11)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,14,15)
• InChIKey: MIJGEBUXWFARMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(benzylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-2-(benzylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 4-AMINO-2-BENZYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 335318-29-1

CALCULATED PROPERTIES

• Acid pKa: 18.506317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0491068
• LogD (pH = 7.4): 3.104707
• Log P: 3.1054678
• Molar Refractivity: 71.6869 cm^3
• Polarizability: 26.085167 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%