6-chloro-5-(chloromethyl)-N,N-dimethylpyrimidin-4-amine

• ChemBase ID: 285737
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: c1(c(c(ncn1)Cl)CCl)N(C)C
• Canonical SMILES: ClCc1c(Cl)ncnc1N(C)C
• InChI: InChI=1S/C7H9Cl2N3/c1-12(2)7-5(3-8)6(9)10-4-11-7/h4H,3H2,1-2H3
• InChIKey: GNXHJYDDEGEQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-(chloromethyl)-N,N-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-5-(chloromethyl)-N,N-dimethylpyrimidin-4-amine
• Synonyms: 6-chloro-5-(chloromethyl)-N,N-dimethylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21602619
• PubChem SID: 180671268
• PubChem CID: 73994756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1630187
• LogD (pH = 7.4): 2.1636922
• Log P: 2.1637008
• Molar Refractivity: 53.1974 cm^3
• Polarizability: 19.04596 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%