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

• ChemBase ID: 73804
• Molecular Formular: C5H7ClN4
• Molecular Mass: 158.58888
• Monoisotopic Mass: 158.03592392
• SMILES: n1c(nc(c(c1N)N)C)Cl
• Canonical SMILES: Clc1nc(C)c(c(n1)N)N
• InChI: InChI=1S/C5H7ClN4/c1-2-3(7)4(8)10-5(6)9-2/h7H2,1H3,(H2,8,9,10)
• InChIKey: KSGKEVCHVYUUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyrimidine-4,5-diamine
• IUPAC Traditional name: 2-chloro-6-methylpyrimidine-4,5-diamine
• Synonyms: 2-chloro-6-methylpyrimidine-4,5-diamine; 2-Chloro-6-methylpyrimidine-4,5-diamine; 2-Chloro-4,5-diamino-6-methylpyrimidine 95+%

Database IDs

• CAS Number: 63211-98-3
• MDL Number: MFCD01764685
• PubChem SID: 162038723
• PubChem CID: 275295

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.020914955
• LogD (pH = 7.4): 0.02619386
• Log P: 0.026261592
• Molar Refractivity: 42.5267 cm^3
• Polarizability: 14.644577 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250(dec.)°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%; 95+%