4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzaldehyde

• ChemBase ID: 121382
• Molecular Formular: C13H11N3O3S
• Molecular Mass: 289.30974
• Monoisotopic Mass: 289.05211223
• SMILES: [N+](=O)(c1c(Sc2nc(cc(n2)C)C)ccc(c1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H11N3O3S/c1-8-5-9(2)15-13(14-8)20-12-4-3-10(7-17)6-11(12)16(18)19/h3-7H,1-2H3
• InChIKey: QCGRXIXHGGPRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzaldehyde
• Synonyms: 4-((4,6-dimethylpyrimidin-2-yl)thio)-3-nitrobenzaldehyde

Database IDs

• PubChem SID: 162215735
• PubChem CID: 894093

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8316422
• LogD (pH = 7.4): 2.832487
• Log P: 2.8324978
• Molar Refractivity: 78.4441 cm^3
• Polarizability: 28.527582 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true