2-amino-4-chloro-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 253688
• Molecular Formular: C9H11ClN4O
• Molecular Mass: 226.66284
• Monoisotopic Mass: 226.06213867
• SMILES: c1(nc(nc(c1C=O)Cl)N)N1CCCC1
• Canonical SMILES: O=Cc1c(Cl)nc(nc1N1CCCC1)N
• InChI: InChI=1S/C9H11ClN4O/c10-7-6(5-15)8(13-9(11)12-7)14-3-1-2-4-14/h5H,1-4H2,(H2,11,12,13)
• InChIKey: JGCLUZSQORFOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-amino-4-chloro-6-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-amino-4-chloro-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD09376439
• PubChem SID: 164309598
• PubChem CID: 16227971

CALCULATED PROPERTIES

• Acid pKa: 15.650825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5278546
• LogD (pH = 7.4): 1.5444033
• Log P: 1.5446186
• Molar Refractivity: 62.1019 cm^3
• Polarizability: 21.39355 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%