5-(2-methylpropyl)pyrimidin-2-amine

• ChemBase ID: 802197
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(cnc(nc1)N)CC(C)C
• Canonical SMILES: CC(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C8H13N3/c1-6(2)3-7-4-10-8(9)11-5-7/h4-6H,3H2,1-2H3,(H2,9,10,11)
• InChIKey: YAKIJEZSDKOGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(2-methylpropyl)pyrimidin-2-amine
• Synonyms: 2-PYRIMIDINAMINE, 5-(2-METHYLPROPYL)-

Database IDs

• CAS Number: 39268-70-7

CALCULATED PROPERTIES

• Acid pKa: 17.321016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5860858
• LogD (pH = 7.4): 1.5891343
• Log P: 1.5891733
• Molar Refractivity: 46.1605 cm^3
• Polarizability: 16.964136 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%