6-chloro-N-pentylpyrimidin-4-amine

• ChemBase ID: 75534
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: n1cnc(cc1NCCCCC)Cl
• Canonical SMILES: CCCCCNc1cc(Cl)ncn1
• InChI: InChI=1S/C9H14ClN3/c1-2-3-4-5-11-9-6-8(10)12-7-13-9/h6-7H,2-5H2,1H3,(H,11,12,13)
• InChIKey: RAURQKJGNFOGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-pentylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-pentylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-pentylpyrimidin-4-amine; 4-Chloro-6-(pentylamino)pyrimidine 98%

Database IDs

• MDL Number: MFCD09800956
• PubChem SID: 162040452
• PubChem CID: 26369886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7082412
• LogD (pH = 7.4): 2.7096426
• Log P: 2.7096605
• Molar Refractivity: 57.5703 cm^3
• Polarizability: 20.826338 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold