6-chloro-N-ethyl-5-nitropyrimidin-4-amine

• ChemBase ID: 114811
• Molecular Formular: C6H7ClN4O2
• Molecular Mass: 202.59838
• Monoisotopic Mass: 202.02575316
• SMILES: [N+](=O)(c1c(ncnc1Cl)NCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NCC)ncnc1Cl
• InChI: InChI=1S/C6H7ClN4O2/c1-2-8-6-4(11(12)13)5(7)9-3-10-6/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: CVAWZTXOPAHHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-ethyl-5-nitropyrimidin-4-amine
• Synonyms: (6-Chloro-5-nitro-pyrimidin-4-yl)-ethyl-amine

Database IDs

• CAS Number: 25710-24-1
• MDL Number: MFCD07440197
• PubChem SID: 162099772
• PubChem CID: 7147209

CALCULATED PROPERTIES

• Acid pKa: 14.742831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8879843
• LogD (pH = 7.4): 1.8879851
• Log P: 1.8879851
• Molar Refractivity: 51.169 cm^3
• Polarizability: 17.404232 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.851

Product Information

• Purity: 95+%