5-bromo-N-(2-methoxyethyl)pyrimidin-2-amine

• ChemBase ID: 66631
• Molecular Formular: C7H10BrN3O
• Molecular Mass: 232.0778
• Monoisotopic Mass: 231.00072396
• SMILES: c1(ncc(cn1)Br)NCCOC
• Canonical SMILES: COCCNc1ncc(cn1)Br
• InChI: InChI=1S/C7H10BrN3O/c1-12-3-2-9-7-10-4-6(8)5-11-7/h4-5H,2-3H2,1H3,(H,9,10,11)
• InChIKey: HIDHZHFCKYPDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2-methoxyethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(2-methoxyethyl)pyrimidin-2-amine
• Synonyms: 5-Bromo-2-(2-methoxyethylamino)pyrimidine; 5-BROMO-N-(2-METHOXYETHYL)PYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 886365-79-3
• MDL Number: MFCD03646009
• PubChem SID: 162032368
• PubChem CID: 3951894

CALCULATED PROPERTIES

• Acid pKa: 14.666536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9227778
• LogD (pH = 7.4): 0.92307293
• Log P: 0.92307675
• Molar Refractivity: 51.5284 cm^3
• Polarizability: 18.855436 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%