5-bromo-4-(dimethoxymethyl)pyrimidin-2-amine

• ChemBase ID: 66606
• Molecular Formular: C7H10BrN3O2
• Molecular Mass: 248.0772
• Monoisotopic Mass: 246.99563858
• SMILES: c1(nc(c(cn1)Br)C(OC)OC)N
• Canonical SMILES: COC(c1nc(N)ncc1Br)OC
• InChI: InChI=1S/C7H10BrN3O2/c1-12-6(13-2)5-4(8)3-10-7(9)11-5/h3,6H,1-2H3,(H2,9,10,11)
• InChIKey: FOWBNVGRPWZIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(dimethoxymethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4-(dimethoxymethyl)pyrimidin-2-amine
• Synonyms: 2-Amino-5-bromo-4-dimethoxymethylpyrimidine

Database IDs

• CAS Number: 914347-52-7
• MDL Number: MFCD08460359
• PubChem SID: 162032343
• PubChem CID: 45036931

CALCULATED PROPERTIES

• Acid pKa: 16.166153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9798337
• LogD (pH = 7.4): 0.9799817
• Log P: 0.97998357
• Molar Refractivity: 51.986 cm^3
• Polarizability: 19.63307 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%