5-bromo-2-methoxy-N,N-dimethylpyrimidin-4-amine

• ChemBase ID: 64303
• Molecular Formular: C7H10BrN3O
• Molecular Mass: 232.0778
• Monoisotopic Mass: 231.00072396
• SMILES: n1c(c(cnc1OC)Br)N(C)C
• Canonical SMILES: COc1ncc(c(n1)N(C)C)Br
• InChI: InChI=1S/C7H10BrN3O/c1-11(2)6-5(8)4-9-7(10-6)12-3/h4H,1-3H3
• InChIKey: NOOYIUJOLZYHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-N,N-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-2-methoxy-N,N-dimethylpyrimidin-4-amine
• Synonyms: 5-Bromo-4-(dimethylamino)-2-methoxypyrimidine; 5-Bromo-4-N,N-dimethylamino-2-methoxypyrimidine

Database IDs

• CAS Number: 57054-81-6
• MDL Number: MFCD07781216
• PubChem SID: 162030042
• PubChem CID: 542062

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0336075
• LogD (pH = 7.4): 2.0419962
• Log P: 2.0421042
• Molar Refractivity: 51.4964 cm^3
• Polarizability: 18.84933 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%