2-{[3-(pyrimidin-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 62263
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: C1(C(=O)N)(NCCC1)Cc1cc(c2cncnc2)ccc1.Cl
• Canonical SMILES: NC(=O)C1(CCCN1)Cc1cccc(c1)c1cncnc1.Cl
• InChI: InChI=1S/C16H18N4O.ClH/c17-15(21)16(5-2-6-20-16)8-12-3-1-4-13(7-12)14-9-18-11-19-10-14;/h1,3-4,7,9-11,20H,2,5-6,8H2,(H2,17,21);1H
• InChIKey: OSTCOKGHRVYHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(pyrimidin-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: 2-{[3-(pyrimidin-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide hydrochloride
• Synonyms: 2-(3-Pyrimidin-5-yl-benzyl)-pyrrolidine-2-carboxylic acid amide hydrochloride

Database IDs

• MDL Number: MFCD21605877
• PubChem SID: 162028002
• PubChem CID: 71298624

CALCULATED PROPERTIES

• Acid pKa: 15.735539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2742863
• LogD (pH = 7.4): -1.2367109
• Log P: 0.90872324
• Molar Refractivity: 81.0193 cm^3
• Polarizability: 32.558987 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false