4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 241323
• Molecular Formular: C12H16N6S
• Molecular Mass: 276.36064
• Monoisotopic Mass: 276.11571554
• SMILES: n1c(scc1CN1CCN(c2ncccn2)CC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C12H16N6S/c13-11-16-10(9-19-11)8-17-4-6-18(7-5-17)12-14-2-1-3-15-12/h1-3,9H,4-8H2,(H2,13,16)
• InChIKey: GHRLROGRYATDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: 4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12460117
• PubChem SID: 164297233
• PubChem CID: 43216814

CALCULATED PROPERTIES

• Acid pKa: 16.673777
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41629478
• LogD (pH = 7.4): 0.98830736
• Log P: 1.0037467
• Molar Refractivity: 76.6195 cm^3
• Polarizability: 28.212025 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%