6-chloro-N-cyclopentylpyrimidin-4-amine

• ChemBase ID: 49556
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1(ncnc(c1)Cl)NC1CCCC1
• Canonical SMILES: Clc1ncnc(c1)NC1CCCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-5-9(12-6-11-8)13-7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,13)
• InChIKey: OOJYMJBEWFLBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclopentylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-cyclopentylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-cyclopentyl-4-pyrimidinamine

Database IDs

• MDL Number: MFCD13562541
• PubChem SID: 162054319
• PubChem CID: 53410299

CALCULATED PROPERTIES

• Acid pKa: 19.109024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2945757
• LogD (pH = 7.4): 2.2958782
• Log P: 2.2958949
• Molar Refractivity: 55.5089 cm^3
• Polarizability: 20.107073 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false