tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 71973
• Molecular Formular: C13H18ClFN4O2
• Molecular Mass: 316.7590232
• Monoisotopic Mass: 316.11023174
• SMILES: c1nc(nc(c1F)N1CCN(CC1)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: Clc1ncc(c(n1)N1CCN(CC1)C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)10-9(15)8-16-11(14)17-10/h8H,4-7H2,1-3H3
• InChIKey: CZNKDORLVXCOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 162104069
• PubChem CID: 56763780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5507438
• LogD (pH = 7.4): 2.5507536
• Log P: 2.5507538
• Molar Refractivity: 78.9299 cm^3
• Polarizability: 29.26448 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT