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

• ChemBase ID: 277081
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: n1c(nccc1Cl)N(C)C
• Canonical SMILES: CN(c1nccc(n1)Cl)C
• InChI: InChI=1S/C6H8ClN3/c1-10(2)6-8-4-3-5(7)9-6/h3-4H,1-2H3
• InChIKey: CJKPZNGEVQSIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-N,N-dimethylpyrimidin-2-amine
• Synonyms: 4-chloro-N,N-dimethylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD00234092
• PubChem SID: 164332991
• PubChem CID: 20284966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6590357
• LogD (pH = 7.4): 1.660765
• Log P: 1.6607872
• Molar Refractivity: 42.963 cm^3
• Polarizability: 15.331619 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%; 98%