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

• ChemBase ID: 114807
• Molecular Formular: C5H7ClN4
• Molecular Mass: 158.58888
• Monoisotopic Mass: 158.03592392
• SMILES: n1c(c(cnc1Cl)N)NC
• Canonical SMILES: CNc1nc(Cl)ncc1N
• InChI: InChI=1S/C5H7ClN4/c1-8-4-3(7)2-9-5(6)10-4/h2H,7H2,1H3,(H,8,9,10)
• InChIKey: VDGJDQNGSRECJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-N-methylpyrimidine-4,5-diamine; 2-chloro-N4-methylpyrimidine-4,5-diamine
• IUPAC Traditional name: 2-chloro-4-N-methylpyrimidine-4,5-diamine; 2-chloro-N4-methylpyrimidine-4,5-diamine
• Synonyms: 2-Chloro-N'4'-methyl-pyrimidine-4,5-diamine; 2-CHLORO-N4-METHYLPYRIMIDINE-4,5-DIAMINE

Database IDs

• CAS Number: 17587-95-0
• MDL Number: MFCD07440149
• PubChem SID: 162101306
• PubChem CID: 7147172

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.195826
• LogD (pH = 7.4): 0.1965858
• Log P: 0.1965955
• Molar Refractivity: 43.4286 cm^3
• Polarizability: 14.716868 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.134

Product Information

• Purity: 95+%; 98%