2-{[2-(aminomethyl)pyrimidin-4-yl](methyl)amino}ethan-1-ol

• ChemBase ID: 803825
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: C(N)c1nc(ccn1)N(C)CCO
• Canonical SMILES: OCCN(c1ccnc(n1)CN)C
• InChI: InChI=1S/C8H14N4O/c1-12(4-5-13)8-2-3-10-7(6-9)11-8/h2-3,13H,4-6,9H2,1H3
• InChIKey: VSJSZSZKCDVXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(aminomethyl)pyrimidin-4-yl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(aminomethyl)pyrimidin-4-yl](methyl)amino}ethanol
• Synonyms: (4-[(2-HYDROXYETHYL)(METHYL)AMINO]PYRIMIDIN-2-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 15.577176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4018447
• LogD (pH = 7.4): -0.7092132
• Log P: -0.21793613
• Molar Refractivity: 51.7408 cm^3
• Polarizability: 19.195518 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%