4,6-dichloro-2-ethylpyrimidin-5-amine

• ChemBase ID: 180391
• Molecular Formular: C6H7Cl2N3
• Molecular Mass: 192.04588
• Monoisotopic Mass: 191.0017026
• SMILES: c1(nc(c(c(n1)Cl)N)Cl)CC
• Canonical SMILES: CCc1nc(Cl)c(c(n1)Cl)N
• InChI: InChI=1S/C6H7Cl2N3/c1-2-3-10-5(7)4(9)6(8)11-3/h2,9H2,1H3
• InChIKey: IQHHPQSMYVIVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-ethylpyrimidin-5-amine
• IUPAC Traditional name: 4,6-dichloro-2-ethylpyrimidin-5-amine
• Synonyms: 4,6-Dichloro-2-ethylpyrimidin-5-amine; 4,6-Dichloro-2-ethyl-5-pyrimidinamine

Database IDs

• CAS Number: 6237-96-3
• MDL Number: MFCD11219203
• PubChem SID: 164236301
• PubChem CID: 522047

CALCULATED PROPERTIES

• Acid pKa: 19.721739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1381552
• LogD (pH = 7.4): 2.1381555
• Log P: 2.1381555
• Molar Refractivity: 48.4062 cm^3
• Polarizability: 17.278378 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%