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

• ChemBase ID: 40749
• Molecular Formular: C6H7Cl2N3
• Molecular Mass: 192.04588
• Monoisotopic Mass: 191.0017026
• SMILES: c1(nc(cc(n1)Cl)Cl)N(C)C
• Canonical SMILES: CN(c1nc(Cl)cc(n1)Cl)C
• InChI: InChI=1S/C6H7Cl2N3/c1-11(2)6-9-4(7)3-5(8)10-6/h3H,1-2H3
• InChIKey: PWJNRLSPEYCEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N,N-dimethylpyrimidin-2-amine
• Synonyms: 4,6-Dichloro-N,N-dimethyl-2-pyrimidinamine

Database IDs

• CAS Number: 5734-68-9
• MDL Number: MFCD01935962
• PubChem SID: 162045512
• PubChem CID: 2763624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4850051
• LogD (pH = 7.4): 2.485009
• Log P: 2.485009
• Molar Refractivity: 48.8291 cm^3
• Polarizability: 17.342098 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 57 °C; 56-57.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%