6-chloro-N-cyclopropyl-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 75625
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: n1c(cc(nc1SC)Cl)NC1CC1
• Canonical SMILES: CSc1nc(NC2CC2)cc(n1)Cl
• InChI: InChI=1S/C8H10ClN3S/c1-13-8-11-6(9)4-7(12-8)10-5-2-3-5/h4-5H,2-3H2,1H3,(H,10,11,12)
• InChIKey: GCUBJNZHGROFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclopropyl-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-cyclopropyl-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-cyclopropyl-2-(methylthio)pyrimidin-4-amine; 4-Chloro-6-(cyclopropylamino)-2-(methylthio)pyrimidine

Database IDs

• MDL Number: MFCD09800982
• PubChem SID: 162040543
• PubChem CID: 26370018

CALCULATED PROPERTIES

• Acid pKa: 18.93797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.710758
• LogD (pH = 7.4): 2.7137227
• Log P: 2.7137606
• Molar Refractivity: 59.0118 cm^3
• Polarizability: 21.35662 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant