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

• ChemBase ID: 308189
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: n1c(nc(cc1Cl)C)NC
• Canonical SMILES: CNc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C6H8ClN3/c1-4-3-5(7)10-6(8-2)9-4/h3H,1-2H3,(H,8,9,10)
• InChIKey: XNVNMEQYZOCXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-N,6-dimethylpyrimidin-2-amine
• Synonyms: 4-chloro-N,6-dimethyl-2-pyrimidinamine; 4-CHLORO-N,6-DIMETHYLPYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 5738-15-8
• MDL Number: MFCD08272046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1435504
• LogD (pH = 7.4): 1.156721
• Log P: 1.1568916
• Molar Refractivity: 43.3197 cm^3
• Polarizability: 15.257654 Å^3
• Polar Surface Area: 37.81 Å^2
• Acid pKa: 16.340723
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%