3-[(6-chloropyrimidin-4-yl)amino]propanamide

• ChemBase ID: 235385
• Molecular Formular: C7H9ClN4O
• Molecular Mass: 200.62556
• Monoisotopic Mass: 200.04648861
• SMILES: n1c(cc(nc1)Cl)NCCC(=O)N
• Canonical SMILES: NC(=O)CCNc1cc(Cl)ncn1
• InChI: InChI=1S/C7H9ClN4O/c8-5-3-7(12-4-11-5)10-2-1-6(9)13/h3-4H,1-2H2,(H2,9,13)(H,10,11,12)
• InChIKey: REIFQFOKZOROAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyrimidin-4-yl)amino]propanamide
• IUPAC Traditional name: 3-[(6-chloropyrimidin-4-yl)amino]propanamide
• Synonyms: 3-[(6-chloropyrimidin-4-yl)amino]propanamide

Database IDs

• MDL Number: MFCD14611235
• PubChem SID: 164291295
• PubChem CID: 61278771

CALCULATED PROPERTIES

• Acid pKa: 14.45305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15215814
• LogD (pH = 7.4): -0.15077128
• Log P: -0.1507536
• Molar Refractivity: 51.7019 cm^3
• Polarizability: 18.454126 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.238

Product Information

• Purity: 95%