4-(piperazin-1-yl)-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 117979
• Molecular Formular: C12H19N5
• Molecular Mass: 233.31276
• Monoisotopic Mass: 233.16404563
• SMILES: c1(cc(N2CCNCC2)ncn1)N1CCCC1
• Canonical SMILES: N1CCN(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C12H19N5/c1-2-6-16(5-1)11-9-12(15-10-14-11)17-7-3-13-4-8-17/h9-10,13H,1-8H2
• InChIKey: SFIJOJRBBKDWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(piperazin-1-yl)-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-(1-Piperazinyl)-6-(1-pyrrolidinyl)pyrimidine

Database IDs

• MDL Number: MFCD16629407
• PubChem SID: 162089436
• PubChem CID: 33679776

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6650329
• LogD (pH = 7.4): -0.110836215
• Log P: 1.3246074
• Molar Refractivity: 70.5029 cm^3
• Polarizability: 25.610048 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0040

Product Information

• Purity: 95+%