2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine

• ChemBase ID: 114814
• Molecular Formular: C9H11ClN4O2
• Molecular Mass: 242.66224
• Monoisotopic Mass: 242.05705329
• SMILES: c1(nc(ncc1[N+](=O)[O-])Cl)NC1CCCC1
• Canonical SMILES: Clc1ncc(c(n1)NC1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C9H11ClN4O2/c10-9-11-5-7(14(15)16)8(13-9)12-6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12,13)
• InChIKey: WCBURNWVRFRXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-cyclopentyl-5-nitropyrimidin-4-amine
• Synonyms: (2-Chloro-5-nitro-pyrimidin-4-yl)-cyclopentyl-amine

Database IDs

• MDL Number: MFCD07440225
• PubChem SID: 162100333
• PubChem CID: 7147253

CALCULATED PROPERTIES

• Acid pKa: 14.122966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9702075
• LogD (pH = 7.4): 2.9702075
• Log P: 2.9702075
• Molar Refractivity: 62.4661 cm^3
• Polarizability: 22.172981 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.01

Product Information

• Purity: 95%