5-bromo-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 801367
• Molecular Formular: C10H15BrN4O
• Molecular Mass: 287.1563
• Monoisotopic Mass: 286.04292312
• SMILES: c1(cnc(nc1)NCCN1CCOCC1)Br
• Canonical SMILES: Brc1cnc(nc1)NCCN1CCOCC1
• InChI: InChI=1S/C10H15BrN4O/c11-9-7-13-10(14-8-9)12-1-2-15-3-5-16-6-4-15/h7-8H,1-6H2,(H,12,13,14)
• InChIKey: NXZSKNFULHJUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• Synonyms: 5-BROMO-N-[2-(MORPHOLIN-4-YL)ETHYL]PYRIMIDIN-2-AMINE

CALCULATED PROPERTIES

• Acid pKa: 15.137434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.12454E-4
• LogD (pH = 7.4): 0.7441723
• Log P: 0.7701963
• Molar Refractivity: 67.5785 cm^3
• Polarizability: 25.104912 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%