2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 276516
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: n1c(N2CCCC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6H2,(H2,9,10,11)
• InChIKey: SUJUREVSGVCELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 2-(pyrrolidin-1-yl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD16103673
• PubChem SID: 164332426
• PubChem CID: 118559

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25684804
• LogD (pH = 7.4): 0.81921333
• Log P: 1.0078944
• Molar Refractivity: 49.6518 cm^3
• Polarizability: 17.455967 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%