tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine

C76H84BClF3N19O15 — CID 159482303

About tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine

tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine (PubChem CID 159482303) has the molecular formula C76H84BClF3N19O15 and a molecular weight of 1606.88 g/mol. Its IUPAC name is tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine.

Molecular Properties

• Compound Name: tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine
• PubChem CID: 159482303
• Molecular Formula: C76H84BClF3N19O15
• Molecular Weight: 1606.88 g/mol
• Exact Mass: 1605.61
• IUPAC Name: tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ncccn2)C1.CC(C)(C)OC(=O)N1CCC(c2ncccn2)C1.CCOC(C)=O.Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])n1ccnc1.OB(O)c1ccc(F)cc1.c1cnc(C2CCNC2)nc1
• InChI: InChI=1S/C16H11FN4O3.C13H19N3O2.C13H17N3O2.C11H8FN3O2.C8H11N3.C6H6BFO2.C5H4ClN3O2.C4H8O2/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;2*1-13(2,3)18-12(17)16-8-5-10(9-16)11-14-6-4-7-15-11;12-8-3-1-7(2-4-8)9-5-6-10(15(16)17)11(13)14-9;1-3-10-8(11-4-1)7-2-5-9-6-7;8-6-3-1-5(2-4-6)7(9)10;6-4-2-1-3(9(10)11)5(7)8-4;1-3-6-4(2)5/h1-8,10H,9H2;4,6-7,10H,5,8-9H2,1-3H3;4-7H,8-9H2,1-3H3;1-6H,(H2,13,14);1,3-4,7,9H,2,5-6H2;1-4,9-10H;1-2H,(H2,7,8);3H2,1-2H3
• InChIKey: LXDNMNQGUNFTSY-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 470.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.88
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine?

The IUPAC name of tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine (CID 159482303) is tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine.

What is the SMILES notation for tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine?

The canonical SMILES for tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine is CC(C)(C)OC(=O)N1CC=C(c2ncccn2)C1.CC(C)(C)OC(=O)N1CCC(c2ncccn2)C1.CCOC(C)=O.Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])n1ccnc1.OB(O)c1ccc(F)cc1.c1cnc(C2CCNC2)nc1.

What is the InChIKey of tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine?

The InChIKey is LXDNMNQGUNFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3.C13H19N3O2.C13H17N3O2.C11H8FN3O2.C8H11N3.C6H6BFO2.C5H4ClN3O2.C4H8O2/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;2*1-13(2,3)18-12(17)16-8-5-10(9-16)11-14-6-4-7-15-11;12-8-3-1-7(2-4-8)9-5-6-10(15(16)17)11(13)14-9;1-3-10-8(11-4-1)7-2-5-9-6-7;8-6-3-1-5(2-4-6)7(9)10;6-4-2-1-3(9(10)11)5(7)8-4;1-3-6-4(2)5/h1-8,10H,9H2;4,6-7,10H,5,8-9H2,1-3H3;4-7H,8-9H2,1-3H3;1-6H,(H2,13,14);1,3-4,7,9H,2,5-6H2;1-4,9-10H;1-2H,(H2,7,8);3H2,1-2H3.

What are the key properties of tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine?

tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine has a molecular weight of 1606.88 g/mol, XLogP of 11.42, 12 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine is sourced from PubChem (CID 159482303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).