2-(methylsulfanyl)-4-(phenylamino)pyrimidine-5-carbaldehyde

• ChemBase ID: 812058
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c1(c(nc(nc1)SC)Nc1ccccc1)C=O
• Canonical SMILES: O=Cc1cnc(nc1Nc1ccccc1)SC
• InChI: InChI=1S/C12H11N3OS/c1-17-12-13-7-9(8-16)11(15-12)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14,15)
• InChIKey: DSFJGNWTXFPBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4-(phenylamino)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(methylsulfanyl)-4-(phenylamino)pyrimidine-5-carbaldehyde
• Synonyms: 2-METHYLSULFANYL-4-PHENYLAMINO-PYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 211245-56-6

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.408857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.394912
• LogD (pH = 7.4): 4.4035134
• Log P: 4.403624
• Molar Refractivity: 70.8109 cm^3
• Polarizability: 26.083593 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%