5-bromo-N-(pyridin-4-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 247337
• Molecular Formular: C10H9BrN4
• Molecular Mass: 265.10926
• Monoisotopic Mass: 264.00105831
• SMILES: c1(ncc(cn1)Br)NCc1ccncc1
• Canonical SMILES: Brc1cnc(nc1)NCc1ccncc1
• InChI: InChI=1S/C10H9BrN4/c11-9-6-14-10(15-7-9)13-5-8-1-3-12-4-2-8/h1-4,6-7H,5H2,(H,13,14,15)
• InChIKey: MJYUZGFEMAPZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(pyridin-4-ylmethyl)pyrimidin-2-amine; 5-bromo-N-[(pyridin-4-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-bromo-N-(pyridin-4-ylmethyl)pyrimidin-2-amine; (5-BROMO-PYRIMIDIN-2-YL)-PYRIDIN-4-YLMETHYL-AMINE

Database IDs

• MDL Number: MFCD03646012
• PubChem SID: 164303247
• PubChem CID: 5178762

CALCULATED PROPERTIES

• Acid pKa: 14.538777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.366886
• LogD (pH = 7.4): 1.4752283
• Log P: 1.4768529
• Molar Refractivity: 62.9406 cm^3
• Polarizability: 23.04413 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.362

Product Information

• Purity: 95%; 98%