5-bromo-2-chloro-N-(2,2-dimethoxyethyl)pyrimidin-4-amine

• ChemBase ID: 87924
• Molecular Formular: C8H11BrClN3O2
• Molecular Mass: 296.54884
• Monoisotopic Mass: 294.97231629
• SMILES: n1c(nc(c(c1)Br)NCC(OC)OC)Cl
• Canonical SMILES: COC(CNc1nc(Cl)ncc1Br)OC
• InChI: InChI=1S/C8H11BrClN3O2/c1-14-6(15-2)4-11-7-5(9)3-12-8(10)13-7/h3,6H,4H2,1-2H3,(H,11,12,13)
• InChIKey: FRRPLUCRKDHGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-N-(2,2-dimethoxyethyl)pyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-2-chloro-N-(2,2-dimethoxyethyl)pyrimidin-4-amine
• Synonyms: 4-(Aminoacetaldehyde dimethyl acetal)-5-bromo-2-chloropyrimidine

Database IDs

• MDL Number: MFCD08669541
• PubChem SID: 162074964
• PubChem CID: 16414241

CALCULATED PROPERTIES

• Acid pKa: 15.205161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0261211
• LogD (pH = 7.4): 2.0262
• Log P: 2.0262012
• Molar Refractivity: 63.1756 cm^3
• Polarizability: 23.540485 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant