tert-butyl 4-(6-amino-5-nitropyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 117051
• Molecular Formular: C13H20N6O4
• Molecular Mass: 324.3357
• Monoisotopic Mass: 324.15460315
• SMILES: c1([N+](=O)[O-])c(N2CCN(C(=O)OC(C)(C)C)CC2)ncnc1N
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1[N+](=O)[O-])N)OC(C)(C)C
• InChI: InChI=1S/C13H20N6O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3,(H2,14,15,16)
• InChIKey: LNXNCBYJFQILQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-amino-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-amino-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(6-amino-5-nitropyrimidin-4-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11040203
• PubChem SID: 162101954
• PubChem CID: 11484147

CALCULATED PROPERTIES

• Polar Surface Area: 130.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.669577
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8488871
• LogD (pH = 7.4): 1.8549396
• Log P: 1.8550173
• Molar Refractivity: 85.5535 cm^3
• Polarizability: 30.606369 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 0.108

Product Information

• Purity: 95%