(4,6-dimethoxypyrimidin-5-yl)methanamine

• ChemBase ID: 69153
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1nc(c(c(n1)OC)CN)OC
• Canonical SMILES: NCc1c(OC)ncnc1OC
• InChI: InChI=1S/C7H11N3O2/c1-11-6-5(3-8)7(12-2)10-4-9-6/h4H,3,8H2,1-2H3
• InChIKey: HWSNTMODDYZABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,6-dimethoxypyrimidin-5-yl)methanamine
• IUPAC Traditional name: (4,6-dimethoxypyrimidin-5-yl)methanamine
• Synonyms: (4,6-dimethoxypyrimidin-5-yl)methylamine; 4,6-Dimethoxypyrimidin-5-methylamine

Database IDs

• CAS Number: 1118786-90-5
• MDL Number: MFCD11858183
• PubChem SID: 162034882
• PubChem CID: 39872353

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2025921
• LogD (pH = 7.4): -0.5154109
• Log P: 0.04907642
• Molar Refractivity: 44.7491 cm^3
• Polarizability: 16.978111 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%