4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine

• ChemBase ID: 272564
• Molecular Formular: C9H13N5O2
• Molecular Mass: 223.23182
• Monoisotopic Mass: 223.10692468
• SMILES: c1([N+](=O)[O-])c(ncnc1N)NC1CCCC1
• Canonical SMILES: Nc1ncnc(c1[N+](=O)[O-])NC1CCCC1
• InChI: InChI=1S/C9H13N5O2/c10-8-7(14(15)16)9(12-5-11-8)13-6-3-1-2-4-6/h5-6H,1-4H2,(H3,10,11,12,13)
• InChIKey: LSYCSEWHAADANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
• IUPAC Traditional name: 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
• Synonyms: 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine

Database IDs

• MDL Number: MFCD04453032
• PubChem SID: 164328474
• PubChem CID: 4181236

CALCULATED PROPERTIES

• Acid pKa: 14.549462
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4688137
• LogD (pH = 7.4): 2.4770823
• Log P: 2.4771888
• Molar Refractivity: 61.9814 cm^3
• Polarizability: 21.261066 Å^3
• Polar Surface Area: 109.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%