4-methyl-6-(piperazin-1-yl)-2-(propan-2-yl)pyrimidine

• ChemBase ID: 31362
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: n1c(N2CCNCC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCNCC1
• InChI: InChI=1S/C12H20N4/c1-9(2)12-14-10(3)8-11(15-12)16-6-4-13-5-7-16/h8-9,13H,4-7H2,1-3H3
• InChIKey: WDTSIWZARFGZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(piperazin-1-yl)-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-methyl-6-(piperazin-1-yl)pyrimidine
• Synonyms: 2-Isopropyl-4-methyl-6-piperazin-1-yl-pyrimidine; 2-isopropyl-4-methyl-6-piperazin-1-ylpyrimidine

Database IDs

• MDL Number: MFCD07400493
• PubChem SID: 160994669
• PubChem CID: 6485429

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.937974
• LogD (pH = 7.4): 0.7392567
• Log P: 2.1892474
• Molar Refractivity: 66.6371 cm^3
• Polarizability: 25.047165 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.294

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%