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

• ChemBase ID: 268163
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: n1c(c(cnc1Cl)N)NC1CCCC1
• Canonical SMILES: Nc1cnc(nc1NC1CCCC1)Cl
• InChI: InChI=1S/C9H13ClN4/c10-9-12-5-7(11)8(14-9)13-6-3-1-2-4-6/h5-6H,1-4,11H2,(H,12,13,14)
• InChIKey: HEDQTBABKGPLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07440165
• PubChem SID: 164324073
• PubChem CID: 18801417

CALCULATED PROPERTIES

• Acid pKa: 18.865911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5506198
• LogD (pH = 7.4): 1.5512888
• Log P: 1.5512974
• Molar Refractivity: 59.8418 cm^3
• Polarizability: 21.31398 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%