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

• ChemBase ID: 253781
• Molecular Formular: C9H11ClN4O2
• Molecular Mass: 242.66224
• Monoisotopic Mass: 242.05705329
• SMILES: c1(nc(nc(c1C=O)Cl)N)N1CCOCC1
• Canonical SMILES: O=Cc1c(Cl)nc(nc1N1CCOCC1)N
• InChI: InChI=1S/C9H11ClN4O2/c10-7-6(5-15)8(13-9(11)12-7)14-1-3-16-4-2-14/h5H,1-4H2,(H2,11,12,13)
• InChIKey: AOBJTIHXAZNGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09396747
• PubChem SID: 164309691
• PubChem CID: 21770179

CALCULATED PROPERTIES

• Acid pKa: 15.646318
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9051282
• LogD (pH = 7.4): 0.92012596
• Log P: 0.92032063
• Molar Refractivity: 63.6354 cm^3
• Polarizability: 22.14558 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%