4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 796604
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: c1c(nc(nc1)N)N1CCCC1
• Canonical SMILES: Nc1nccc(n1)N1CCCC1
• InChI: InChI=1S/C8H12N4/c9-8-10-4-3-7(11-8)12-5-1-2-6-12/h3-4H,1-2,5-6H2,(H2,9,10,11)
• InChIKey: LKQBPINQCZDQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-(Pyrrolidin-1-yl)pyriMidin-2-aMine

Database IDs

• CAS Number: 1215986-09-6

CALCULATED PROPERTIES

• Acid pKa: 16.8314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3091736
• LogD (pH = 7.4): 0.75883144
• Log P: 1.0078944
• Molar Refractivity: 49.6518 cm^3
• Polarizability: 17.45579 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%