4-amino-2-(methylsulfanyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 123874
• Molecular Formular: C6H7N3O2S
• Molecular Mass: 185.20368
• Monoisotopic Mass: 185.02589748
• SMILES: n1c(c(C(=O)O)cnc1SC)N
• Canonical SMILES: CSc1ncc(c(n1)N)C(=O)O
• InChI: InChI=1S/C6H7N3O2S/c1-12-6-8-2-3(5(10)11)4(7)9-6/h2H,1H3,(H,10,11)(H2,7,8,9)
• InChIKey: AOBVZYNKWONVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxylic acid
• Synonyms: 4-amino-2-(methylthio)pyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162218227
• PubChem CID: 22134738

CALCULATED PROPERTIES

• Acid pKa: 3.5250978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22357164
• LogD (pH = 7.4): -1.4334217
• Log P: 0.6495287
• Molar Refractivity: 47.6973 cm^3
• Polarizability: 17.02838 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true