4-(pyrrolidin-1-yl)pyrimidin-5-amine

• ChemBase ID: 235487
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: c1(N2CCCC2)c(N)cncn1
• Canonical SMILES: Nc1cncnc1N1CCCC1
• InChI: InChI=1S/C8H12N4/c9-7-5-10-6-11-8(7)12-3-1-2-4-12/h5-6H,1-4,9H2
• InChIKey: UATGJJKFMXRJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)pyrimidin-5-amine
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)pyrimidin-5-amine
• Synonyms: 4-(pyrrolidin-1-yl)pyrimidin-5-amine

Database IDs

• MDL Number: MFCD22375217
• PubChem SID: 164291397
• PubChem CID: 71755526

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.041319102
• LogD (pH = 7.4): 0.32383212
• Log P: 0.32910836
• Molar Refractivity: 49.7058 cm^3
• Polarizability: 17.457644 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%