4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 75575
• Molecular Formular: C9H12ClN3S
• Molecular Mass: 229.72968
• Monoisotopic Mass: 229.04404608
• SMILES: N1(c2cc(nc(n2)SC)Cl)CCCC1
• Canonical SMILES: CSc1nc(cc(n1)Cl)N1CCCC1
• InChI: InChI=1S/C9H12ClN3S/c1-14-9-11-7(10)6-8(12-9)13-4-2-3-5-13/h6H,2-5H2,1H3
• InChIKey: VVDFPCMQZZEGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-2-(methylthio)-6-(pyrrolidin-1-yl)pyrimidine 98%

Database IDs

• CAS Number: 339017-59-3
• MDL Number: MFCD00973753
• PubChem SID: 162040493
• PubChem CID: 1484517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2870753
• LogD (pH = 7.4): 3.2892318
• Log P: 3.2892594
• Molar Refractivity: 63.5764 cm^3
• Polarizability: 23.188955 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91°C

Safety Information

• Storage Warning: Irritant/Keep Cold