6-chloro-N-(3-methoxypropyl)-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 75804
• Molecular Formular: C9H14ClN3OS
• Molecular Mass: 247.74496
• Monoisotopic Mass: 247.05461076
• SMILES: n1c(nc(cc1Cl)NCCCOC)SC
• Canonical SMILES: COCCCNc1cc(Cl)nc(n1)SC
• InChI: InChI=1S/C9H14ClN3OS/c1-14-5-3-4-11-8-6-7(10)12-9(13-8)15-2/h6H,3-5H2,1-2H3,(H,11,12,13)
• InChIKey: DTFIIZKQYAPLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-methoxypropyl)-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(3-methoxypropyl)-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(3-methoxypropyl)-2-(methylthio)pyrimidin-4-amine; 4-Chloro-6-[(3-methoxypropyl)amino]-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 951884-56-3
• MDL Number: MFCD09800996
• PubChem SID: 162040722
• PubChem CID: 26370204

CALCULATED PROPERTIES

• Acid pKa: 19.719143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2579558
• LogD (pH = 7.4): 2.2611396
• Log P: 2.2611804
• Molar Refractivity: 67.7095 cm^3
• Polarizability: 24.631935 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64°C

Safety Information

• Storage Warning: Irritant/Keep Cold