4,6-dichloro-N-ethylpyrimidin-2-amine

• ChemBase ID: 31186
• Molecular Formular: C6H7Cl2N3
• Molecular Mass: 192.04588
• Monoisotopic Mass: 191.0017026
• SMILES: n1c(nc(cc1Cl)Cl)NCC
• Canonical SMILES: CCNc1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C6H7Cl2N3/c1-2-9-6-10-4(7)3-5(8)11-6/h3H,2H2,1H3,(H,9,10,11)
• InChIKey: JDWUPHRMFWCUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-ethylpyrimidin-2-amine
• Synonyms: (4,6-Dichloro-pyrimidin-2-yl)-ethyl-amine; 4,6-Dichloro-N-ethylpyriMidin-2-aMine

Database IDs

• CAS Number: 10371-48-9
• MDL Number: MFCD07396639
• PubChem SID: 160994493
• PubChem CID: 6493735

CALCULATED PROPERTIES

• Acid pKa: 15.250729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.206546
• LogD (pH = 7.4): 2.2065513
• Log P: 2.2065513
• Molar Refractivity: 49.3429 cm^3
• Polarizability: 17.342293 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%