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

• ChemBase ID: 254972
• Molecular Formular: C7H7ClN4O2
• Molecular Mass: 214.60908
• Monoisotopic Mass: 214.02575316
• SMILES: c1(nc(ncc1[N+](=O)[O-])Cl)NC1CC1
• Canonical SMILES: Clc1ncc(c(n1)NC1CC1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7ClN4O2/c8-7-9-3-5(12(13)14)6(11-7)10-4-1-2-4/h3-4H,1-2H2,(H,9,10,11)
• InChIKey: NNWSQRLDWYRIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine
• Synonyms: 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine

Database IDs

• MDL Number: MFCD09863852
• PubChem SID: 164310882
• PubChem CID: 24903951

CALCULATED PROPERTIES

• Log P: 2.0810702
• Molar Refractivity: 53.2641 cm^3
• Polarizability: 18.547104 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.118995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0810702
• LogD (pH = 7.4): 2.0810702

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%