5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine

• ChemBase ID: 3310
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: CCN(C)Cc1cnc(C)nc1N
• Canonical SMILES: CCN(Cc1cnc(nc1N)C)C
• InChI: InChI=1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)
• InChIKey: UMZINNCUCWRLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine
• Synonyms: 5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine

Database IDs

• PubChem SID: 46505308; 160966751
• PubChem CID: 448672

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6172488
• LogD (pH = 7.4): 0.14995798
• Log P: 0.6821498
• Molar Refractivity: 55.6519 cm^3
• Polarizability: 20.326313 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -1.49
• Solubility (Water): 5.86e+00 g/l

DETAILS

DrugBank - DB03653

Drug information: experimental