6-chloro-4-N-methylpyrimidine-4,5-diamine

• ChemBase ID: 288084
• Molecular Formular: C5H7ClN4
• Molecular Mass: 158.58888
• Monoisotopic Mass: 158.03592392
• SMILES: Nc1c(Cl)ncnc1NC
• Canonical SMILES: CNc1ncnc(c1N)Cl
• InChI: InChI=1S/C5H7ClN4/c1-8-5-3(7)4(6)9-2-10-5/h2H,7H2,1H3,(H,8,9,10)
• InChIKey: RIYBSFHJIOZYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-methylpyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-methylpyrimidine-4,5-diamine
• Synonyms: 6-Chloro-N4-methyl-4,5-pyrimidinediamine

Database IDs

• CAS Number: 52602-68-3
• MDL Number: MFCD07364174
• PubChem SID: 180673615
• PubChem CID: 308477

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11049161
• LogD (pH = 7.4): 0.11224461
• Log P: 0.11226701
• Molar Refractivity: 43.7961 cm^3
• Polarizability: 14.673681 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%