5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine

• ChemBase ID: 91833
• Molecular Formular: C8H12BrN3O2
• Molecular Mass: 262.10378
• Monoisotopic Mass: 261.01128864
• SMILES: n1c(ncc(c1)Br)NCC(OC)OC
• Canonical SMILES: COC(CNc1ncc(cn1)Br)OC
• InChI: InChI=1S/C8H12BrN3O2/c1-13-7(14-2)5-12-8-10-3-6(9)4-11-8/h3-4,7H,5H2,1-2H3,(H,10,11,12)
• InChIKey: PVJJQCGQWHXHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine
• Synonyms: 5-Bromo-N-(2,2-dimethoxyethyl)pyrimidin-2-amine

Database IDs

• CAS Number: 885267-37-8
• MDL Number: MFCD03646021
• PubChem SID: 162078531
• PubChem CID: 4036586

CALCULATED PROPERTIES

• Acid pKa: 13.643876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.201699
• LogD (pH = 7.4): 1.2019755
• Log P: 1.2019793
• Molar Refractivity: 57.3095 cm^3
• Polarizability: 21.434578 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%