5-bromo-N-[3-(morpholin-4-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 812593
• Molecular Formular: C11H17BrN4O
• Molecular Mass: 301.18288
• Monoisotopic Mass: 300.05857318
• SMILES: N(CCCN1CCOCC1)c1ncc(cn1)Br
• Canonical SMILES: Brc1cnc(nc1)NCCCN1CCOCC1
• InChI: InChI=1S/C11H17BrN4O/c12-10-8-14-11(15-9-10)13-2-1-3-16-4-6-17-7-5-16/h8-9H,1-7H2,(H,13,14,15)
• InChIKey: OYQVNAKSSRDVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[3-(morpholin-4-yl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-[3-(morpholin-4-yl)propyl]pyrimidin-2-amine
• Synonyms: (5-BROMO-PYRIMIDIN-2-YL)-(3-MORPHOLIN-4-YL-PROPYL)-AMINE

CALCULATED PROPERTIES

• Acid pKa: 15.698967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5780286
• LogD (pH = 7.4): 0.71225315
• Log P: 0.830156
• Molar Refractivity: 72.4439 cm^3
• Polarizability: 26.919113 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%