2-(diethoxymethyl)pyrimidin-5-amine

• ChemBase ID: 806388
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: c1(cnc(nc1)C(OCC)OCC)N
• Canonical SMILES: CCOC(c1ncc(cn1)N)OCC
• InChI: InChI=1S/C9H15N3O2/c1-3-13-9(14-4-2)8-11-5-7(10)6-12-8/h5-6,9H,3-4,10H2,1-2H3
• InChIKey: WJJCXYQMOAIWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethoxymethyl)pyrimidin-5-amine
• IUPAC Traditional name: 2-(diethoxymethyl)pyrimidin-5-amine
• Synonyms: 2-(DIETHOXYMETHYL)PYRIMIDIN-5-AMINE

Database IDs

• CAS Number: 331808-99-2

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5110874
• LogD (pH = 7.4): 0.511088
• Log P: 0.511088
• Molar Refractivity: 53.9473 cm^3
• Polarizability: 20.294851 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%