5-[1-(dimethylamino)ethyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 276353
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: c1(c(nc(nc1)N)C)C(N(C)C)C
• Canonical SMILES: CN(C(c1cnc(nc1C)N)C)C
• InChI: InChI=1S/C9H16N4/c1-6-8(7(2)13(3)4)5-11-9(10)12-6/h5,7H,1-4H3,(H2,10,11,12)
• InChIKey: YKMIQZJTOUTYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(dimethylamino)ethyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[1-(dimethylamino)ethyl]-4-methylpyrimidin-2-amine
• Synonyms: 5-[1-(dimethylamino)ethyl]-4-methylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD19382155
• PubChem SID: 164332263
• PubChem CID: 54594150

CALCULATED PROPERTIES

• Acid pKa: 16.767473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.34751
• LogD (pH = 7.4): -0.5767212
• Log P: 0.38893747
• Molar Refractivity: 54.9217 cm^3
• Polarizability: 20.32874 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.724

Product Information

• Purity: 95%