2-cyclopropyl-4-methyl-6-sulfanylpyrimidine-5-carbonitrile

• ChemBase ID: 254332
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(nc(c(c1S)C#N)C)C1CC1
• Canonical SMILES: N#Cc1c(C)nc(nc1S)C1CC1
• InChI: InChI=1S/C9H9N3S/c1-5-7(4-10)9(13)12-8(11-5)6-2-3-6/h6H,2-3H2,1H3,(H,11,12,13)
• InChIKey: TUNFRJXODIDATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-methyl-6-sulfanylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-cyclopropyl-4-methyl-6-sulfanylpyrimidine-5-carbonitrile
• Synonyms: 2-cyclopropyl-4-mercapto-6-methylpyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD09802139
• PubChem SID: 164310242
• PubChem CID: 28818768

CALCULATED PROPERTIES

• Acid pKa: 6.986545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0150113
• LogD (pH = 7.4): 1.511585
• Log P: 2.0284467
• Molar Refractivity: 53.3823 cm^3
• Polarizability: 19.922974 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.24

Product Information

• Purity: 95%