N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-methyl-1H-pyrazol-4-amine

• ChemBase ID: 240346
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c1(c(ncnc1OC)OC)CNc1cn(nc1)C
• Canonical SMILES: COc1ncnc(c1CNc1cnn(c1)C)OC
• InChI: InChI=1S/C11H15N5O2/c1-16-6-8(4-15-16)12-5-9-10(17-2)13-7-14-11(9)18-3/h4,6-7,12H,5H2,1-3H3
• InChIKey: XMUDUFJKKPEUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-methylpyrazol-4-amine
• Synonyms: N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-methyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD12433062
• PubChem SID: 164296256
• PubChem CID: 43552508

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5480969
• LogD (pH = 7.4): 0.54841524
• Log P: 0.5484193
• Molar Refractivity: 79.9855 cm^3
• Polarizability: 24.775728 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.711

Product Information

• Purity: 95%