4,6-dichloro-N-(2-methoxyethyl)pyrimidin-2-amine

• ChemBase ID: 797021
• Molecular Formular: C7H9Cl2N3O
• Molecular Mass: 222.07186
• Monoisotopic Mass: 221.01226728
• SMILES: c1c(nc(nc1Cl)NCCOC)Cl
• Canonical SMILES: COCCNc1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C7H9Cl2N3O/c1-13-3-2-10-7-11-5(8)4-6(9)12-7/h4H,2-3H2,1H3,(H,10,11,12)
• InChIKey: AUOQRAIPRXVKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-(2-methoxyethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-(2-methoxyethyl)pyrimidin-2-amine
• Synonyms: 4,6-Dichloro-N-(2-Methoxyethyl)pyriMidin-2-aMine

Database IDs

• CAS Number: 879609-70-8

CALCULATED PROPERTIES

• Acid pKa: 14.143777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8027629
• LogD (pH = 7.4): 1.8027676
• Log P: 1.8027678
• Molar Refractivity: 55.6378 cm^3
• Polarizability: 19.916435 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%