2-[4-(pyridin-4-yl)pyrimidin-2-yl]ethan-1-amine

• ChemBase ID: 803866
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: C(Cc1nc(ccn1)c1ccncc1)N
• Canonical SMILES: NCCc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C11H12N4/c12-5-1-11-14-8-4-10(15-11)9-2-6-13-7-3-9/h2-4,6-8H,1,5,12H2
• InChIKey: VSGDBOJZUYBCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-4-yl)pyrimidin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(pyridin-4-yl)pyrimidin-2-yl]ethanamine
• Synonyms: 2-(4-PYRIDIN-4-YLPYRIMIDIN-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5005407
• LogD (pH = 7.4): -1.3313411
• Log P: 0.64631027
• Molar Refractivity: 58.0131 cm^3
• Polarizability: 23.757994 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%