1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide

• ChemBase ID: 811841
• Molecular Formular: C10H13Br2N5
• Molecular Mass: 363.05172
• Monoisotopic Mass: 360.95376944
• SMILES: Br.[n+]1(ccccc1)Cc1c(nc(nc1)N)N.[Br-]
• Canonical SMILES: Nc1ncc(c(n1)N)C[n+]1ccccc1.Br.[Br-]
• InChI: InChI=1S/C10H12N5.2BrH/c11-9-8(6-13-10(12)14-9)7-15-4-2-1-3-5-15;;/h1-6H,7H2,(H4,11,12,13,14);2*1H/q+1;;/p-1
• InChIKey: FIWQERMFYWEUSN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide
• IUPAC Traditional name: 1-[(2,4-diaminopyrimidin-5-yl)methyl]pyridin-1-ium hydrobromide bromide
• Synonyms: 1-[(2,4-DIAMINO-5-PYRIMIDINYL)METHYL]-PYRIDINIUM BROMIDE MONOHYDROBROMIDE

Database IDs

• CAS Number: 562856-84-2

CALCULATED PROPERTIES

• Acid pKa: 16.414804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6588154
• LogD (pH = 7.4): -3.8167205
• Log P: -3.7714405
• Molar Refractivity: 60.9937 cm^3
• Polarizability: 21.510605 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%