4-amino-5-(4-chlorophenyl)-6-ethylpyrimidine-2-thiol

• ChemBase ID: 254052
• Molecular Formular: C12H12ClN3S
• Molecular Mass: 265.76178
• Monoisotopic Mass: 265.04404608
• SMILES: n1c(c(c(nc1S)CC)c1ccc(cc1)Cl)N
• Canonical SMILES: CCc1nc(S)nc(c1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C12H12ClN3S/c1-2-9-10(11(14)16-12(17)15-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H3,14,15,16,17)
• InChIKey: JBCCEXUMPNIZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(4-chlorophenyl)-6-ethylpyrimidine-2-thiol
• IUPAC Traditional name: 4-amino-5-(4-chlorophenyl)-6-ethylpyrimidine-2-thiol
• Synonyms: 4-amino-5-(4-chlorophenyl)-6-ethylpyrimidine-2-thiol

Database IDs

• CAS Number: 105640-70-8
• MDL Number: MFCD09702192
• PubChem SID: 164309962
• PubChem CID: 17490798

CALCULATED PROPERTIES

• Acid pKa: 9.339095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6703598
• LogD (pH = 7.4): 3.6656551
• Log P: 3.6704364
• Molar Refractivity: 74.8514 cm^3
• Polarizability: 29.162148 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.17

Product Information

• Purity: 95%