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

• ChemBase ID: 237015
• Molecular Formular: C5H5Cl2N3
• Molecular Mass: 178.0193
• Monoisotopic Mass: 176.98605254
• SMILES: n1c(c(c(nc1N)C)Cl)Cl
• Canonical SMILES: Nc1nc(C)c(c(n1)Cl)Cl
• InChI: InChI=1S/C5H5Cl2N3/c1-2-3(6)4(7)10-5(8)9-2/h1H3,(H2,8,9,10)
• InChIKey: JQAJPNDZWOIYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4,5-dichloro-6-methylpyrimidin-2-amine
• Synonyms: 4,5-dichloro-6-methylpyrimidin-2-amine; 4,5-dichloro-6-methyl-2-pyrimidinamine

Database IDs

• CAS Number: 7749-60-2
• MDL Number: MFCD00244693
• PubChem SID: 164292925
• PubChem CID: 3783967

CALCULATED PROPERTIES

• Acid pKa: 16.447317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.455936
• LogD (pH = 7.4): 1.4591906
• Log P: 1.4592322
• Molar Refractivity: 42.6311 cm^3
• Polarizability: 15.433173 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.543

Product Information

• Purity: 95%; 98%