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

• ChemBase ID: 267621
• Molecular Formular: C10H15ClN4
• Molecular Mass: 226.7059
• Monoisotopic Mass: 226.09852418
• SMILES: n1c(c(cnc1Cl)N)NC1CCCCC1
• Canonical SMILES: Nc1cnc(nc1NC1CCCCC1)Cl
• InChI: InChI=1S/C10H15ClN4/c11-10-13-6-8(12)9(15-10)14-7-4-2-1-3-5-7/h6-7H,1-5,12H2,(H,13,14,15)
• InChIKey: AMLMGZLKACUGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-N-cyclohexylpyrimidine-4,5-diamine
• IUPAC Traditional name: 2-chloro-4-N-cyclohexylpyrimidine-4,5-diamine
• Synonyms: 2-chloro-4-N-cyclohexylpyrimidine-4,5-diamine

Database IDs

• MDL Number: MFCD07440155
• PubChem SID: 164323531
• PubChem CID: 7147179

CALCULATED PROPERTIES

• Acid pKa: 18.865911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9951885
• LogD (pH = 7.4): 1.9958575
• Log P: 1.9958661
• Molar Refractivity: 64.4428 cm^3
• Polarizability: 23.146395 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%