4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

• ChemBase ID: 6388
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: Nc1nc(cc(C)n1)OCCOC
• Canonical SMILES: COCCOc1cc(C)nc(n1)N
• InChI: InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)
• InChIKey: VCJHOFUOIQHNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
• Synonyms: 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

Database IDs

• PubChem SID: 162103402
• PubChem CID: 3777900

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.337196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.027236158
• LogD (pH = 7.4): 0.41265038
• Log P: 0.42077646
• Molar Refractivity: 49.7804 cm^3
• Polarizability: 18.380632 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.05
• LOG S: -1.23
• Solubility (Water): 1.08e+01 g/l

DETAILS

DrugBank - DB08786

Drug information: experimental