4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine

• ChemBase ID: 71289
• Molecular Formular: C14H11ClN4S
• Molecular Mass: 302.78194
• Monoisotopic Mass: 302.03929505
• SMILES: c1(sc(nc1C)c1ccc(cc1)Cl)c1nc(ncc1)N
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(s1)c1ccnc(n1)N)C
• InChI: InChI=1S/C14H11ClN4S/c1-8-12(11-6-7-17-14(16)19-11)20-13(18-8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H2,16,17,19)
• InChIKey: AEVGCUSOXYKFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
• Synonyms: 4-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD02090064
• PubChem SID: 162036879
• PubChem CID: 2728477

CALCULATED PROPERTIES

• Acid pKa: 16.355543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3466558
• LogD (pH = 7.4): 3.3483338
• Log P: 3.348355
• Molar Refractivity: 91.6233 cm^3
• Polarizability: 32.314224 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%