6-chloro-2-(methylsulfanyl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 75802
• Molecular Formular: C8H12ClN3S
• Molecular Mass: 217.71898
• Monoisotopic Mass: 217.04404608
• SMILES: n1c(nc(cc1Cl)NC(C)C)SC
• Canonical SMILES: CSc1nc(NC(C)C)cc(n1)Cl
• InChI: InChI=1S/C8H12ClN3S/c1-5(2)10-7-4-6(9)11-8(12-7)13-3/h4-5H,1-3H3,(H,10,11,12)
• InChIKey: UFIHRHMWSNBGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(methylsulfanyl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-isopropyl-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-isopropyl-2-(methylthio)pyrimidin-4-amine; 4-Chloro-6-(isopropylamino)-2-(methylthio)pyrimidine

Database IDs

• MDL Number: MFCD09800997
• PubChem SID: 162040720
• PubChem CID: 26370202

CALCULATED PROPERTIES

• Acid pKa: 19.350786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.01854
• LogD (pH = 7.4): 3.0215406
• Log P: 3.021579
• Molar Refractivity: 60.968 cm^3
• Polarizability: 22.073473 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant