4-chloro-2-(5-chlorothiophen-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase ID: 238675
• Molecular Formular: C11H8Cl2N2S
• Molecular Mass: 271.16562
• Monoisotopic Mass: 269.97852463
• SMILES: n1c(nc2c(c1Cl)CCC2)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)c1nc(Cl)c2c(n1)CCC2
• InChI: InChI=1S/C11H8Cl2N2S/c12-9-5-4-8(16-9)11-14-7-3-1-2-6(7)10(13)15-11/h4-5H,1-3H2
• InChIKey: DLJLHOKNOAHLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(5-chlorothiophen-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-(5-chlorothiophen-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidine
• Synonyms: 4-chloro-2-(5-chlorothiophen-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidine

Database IDs

• MDL Number: MFCD14653635
• PubChem SID: 164294585
• PubChem CID: 61382020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.340009
• LogD (pH = 7.4): 4.340018
• Log P: 4.3400183
• Molar Refractivity: 77.3115 cm^3
• Polarizability: 26.03702 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.176

Product Information

• Purity: 95%