2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone

C69H70BBrF8N16O12 — CID 159964942

About 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone

2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 159964942) has the molecular formula C69H70BBrF8N16O12 and a molecular weight of 1558.12 g/mol. Its IUPAC name is 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone
• PubChem CID: 159964942
• Molecular Formula: C69H70BBrF8N16O12
• Molecular Weight: 1558.12 g/mol
• Exact Mass: 1556.45
• IUPAC Name: 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ncc(F)cn2)C1.Fc1cnc(Br)nc1.Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])n1ccnc1.O=C(N1CC=C(c2ncc(F)cn2)C1)C(F)(F)F
• InChI: InChI=1S/C16H11FN4O3.C15H26BNO4.C13H16FN3O2.C11H8FN3O2.C10H7F4N3O.C4H2BrFN2/c17-12-3-1-11(2-4-12)13-5-6-15(21(23)24)14(19-13)9-16(22)20-8-7-18-10-20;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11;12-8-3-1-7(2-4-8)9-5-6-10(15(16)17)11(13)14-9;11-7-3-15-8(16-4-7)6-1-2-17(5-6)9(18)10(12,13)14;5-4-7-1-3(6)2-8-4/h1-8,10H,9H2;8H,9-10H2,1-7H3;4,6-7H,5,8H2,1-3H3;1-6H,(H2,13,14);1,3-4H,2,5H2;1-2H
• InChIKey: ODUUMEMOYAUIOC-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 348.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.12
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone?

The IUPAC name of 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone (CID 159964942) is 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone.

What is the SMILES notation for 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone?

The canonical SMILES for 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ncc(F)cn2)C1.Fc1cnc(Br)nc1.Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])n1ccnc1.O=C(N1CC=C(c2ncc(F)cn2)C1)C(F)(F)F.

What is the InChIKey of 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone?

The InChIKey is ODUUMEMOYAUIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3.C15H26BNO4.C13H16FN3O2.C11H8FN3O2.C10H7F4N3O.C4H2BrFN2/c17-12-3-1-11(2-4-12)13-5-6-15(21(23)24)14(19-13)9-16(22)20-8-7-18-10-20;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11;12-8-3-1-7(2-4-8)9-5-6-10(15(16)17)11(13)14-9;11-7-3-15-8(16-4-7)6-1-2-17(5-6)9(18)10(12,13)14;5-4-7-1-3(6)2-8-4/h1-8,10H,9H2;8H,9-10H2,1-7H3;4,6-7H,5,8H2,1-3H3;1-6H,(H2,13,14);1,3-4H,2,5H2;1-2H.

What are the key properties of 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone?

2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 1558.12 g/mol, XLogP of 13.08, 9 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-fluoropyrimidine;tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 159964942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).