4-amino-6-chloro-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 807621
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c1(c(nc(nc1Cl)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(nc1Cl)C
• InChI: InChI=1S/C6H5ClN4/c1-3-10-5(7)4(2-8)6(9)11-3/h1H3,(H2,9,10,11)
• InChIKey: RCKHTMVNHANHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chloro-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-chloro-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-AMINO-6-CHLORO-2-METHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 76574-37-3

CALCULATED PROPERTIES

• Acid pKa: 18.146229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1115733
• LogD (pH = 7.4): 1.1115857
• Log P: 1.111586
• Molar Refractivity: 43.9483 cm^3
• Polarizability: 15.315381 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%