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

• ChemBase ID: 16043
• Molecular Formular: C11H11BrN6S2
• Molecular Mass: 371.27924
• Monoisotopic Mass: 369.96699838
• SMILES: c1(c2nc(Nc3ncccn3)sc2)c(nc(s1)N)C.Br
• Canonical SMILES: Nc1nc(c(s1)c1csc(n1)Nc1ncccn1)C.Br
• InChI: InChI=1S/C11H10N6S2.BrH/c1-6-8(19-9(12)15-6)7-5-18-11(16-7)17-10-13-3-2-4-14-10;/h2-5H,1H3,(H2,12,15)(H,13,14,16,17);1H
• InChIKey: JAAJCSKVXXBARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]pyrimidin-2-amine hydrobromide
• IUPAC Traditional name: N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]pyrimidin-2-amine hydrobromide
• Synonyms: 4'-Methyl-N*2*-pyrimidin-2-yl-[4,5']bithiazolyl-2,2'-diamine hydrobromide

Database IDs

• MDL Number: MFCD02052567
• PubChem SID: 160979350
• PubChem CID: 2877713

CALCULATED PROPERTIES

• Acid pKa: 6.299551
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1111052
• LogD (pH = 7.4): 1.1681197
• Log P: 2.1867588
• Molar Refractivity: 74.3581 cm^3
• Polarizability: 28.711174 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false