1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 271423
• Molecular Formular: C9H11ClN4O
• Molecular Mass: 226.66284
• Monoisotopic Mass: 226.06213867
• SMILES: N1(c2cc(ncn2)Cl)C(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN1c1ncnc(c1)Cl
• InChI: InChI=1S/C9H11ClN4O/c10-7-4-8(13-5-12-7)14-3-1-2-6(14)9(11)15/h4-6H,1-3H2,(H2,11,15)
• InChIKey: ASJVRTCVLOIIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: 1-(6-chloropyrimidin-4-yl)pyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD14611186
• PubChem SID: 164327333
• PubChem CID: 54592642

CALCULATED PROPERTIES

• Acid pKa: 14.333714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8645267
• LogD (pH = 7.4): 0.86524403
• Log P: 0.86525315
• Molar Refractivity: 58.5236 cm^3
• Polarizability: 21.390497 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.178

Product Information

• Purity: 95%