[2-(pyrrolidin-1-yl)pyrimidin-4-yl]methanamine

• ChemBase ID: 274431
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: c1(nc(ccn1)CN)N1CCCC1
• Canonical SMILES: NCc1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C9H14N4/c10-7-8-3-4-11-9(12-8)13-5-1-2-6-13/h3-4H,1-2,5-7,10H2
• InChIKey: DMZOQRUBOAQWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidin-1-yl)pyrimidin-4-yl]methanamine
• IUPAC Traditional name: [2-(pyrrolidin-1-yl)pyrimidin-4-yl]methanamine
• Synonyms: [2-(pyrrolidin-1-yl)pyrimidin-4-yl]methanamine

Database IDs

• MDL Number: MFCD10697047
• PubChem SID: 164330341
• PubChem CID: 53567848

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.25909
• LogD (pH = 7.4): -0.666345
• Log P: 0.44960314
• Molar Refractivity: 52.5891 cm^3
• Polarizability: 19.678274 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.34

Product Information

• Purity: 95%; 98%