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

• ChemBase ID: 114799
• Molecular Formular: C10H15ClN4
• Molecular Mass: 226.7059
• Monoisotopic Mass: 226.09852418
• SMILES: c1(c(c(ncn1)Cl)N)NC1CCCCC1
• Canonical SMILES: Nc1c(NC2CCCCC2)ncnc1Cl
• InChI: InChI=1S/C10H15ClN4/c11-9-8(12)10(14-6-13-9)15-7-4-2-1-3-5-7/h6-7H,1-5,12H2,(H,13,14,15)
• InChIKey: AUOMJRAPTGJJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-N-cyclohexylpyrimidine-4,5-diamine
• IUPAC Traditional name: 6-chloro-4-N-cyclohexylpyrimidine-4,5-diamine
• Synonyms: 6-Chloro-N4-cyclohexyl-pyrimidine-4,5-diamine

Database IDs

• CAS Number: 5449-10-5
• MDL Number: MFCD05819953
• PubChem SID: 162099820
• PubChem CID: 227053

CALCULATED PROPERTIES

• Acid pKa: 18.810213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9100118
• LogD (pH = 7.4): 1.9115183
• Log P: 1.9115375
• Molar Refractivity: 64.8103 cm^3
• Polarizability: 23.101614 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.882

Product Information

• Purity: 95+%