ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone

C117H109ClF13N27O9 — CID 159246657

About ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone

ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone (PubChem CID 159246657) has the molecular formula C117H109ClF13N27O9 and a molecular weight of 2319.77 g/mol. Its IUPAC name is ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone
• PubChem CID: 159246657
• Molecular Formula: C117H109ClF13N27O9
• Molecular Weight: 2319.77 g/mol
• Exact Mass: 2317.84
• IUPAC Name: ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone
• SMILES: CCOC(=O)c1cn(-c2ccnc(NC(C)(C)C)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NC3CCC3)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCCc3ccccc3Cl)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCc3ccccc3F)n2)c(-c2cccc(C(F)(F)F)c2)n1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2ccccc2)n1)c1ccccc1
• InChI: InChI=1S/C26H27N7O.C25H21ClF3N5O2.C24H19F4N5O2.C21H20F3N5O2.C21H22F3N5O2/c1-19(20-8-4-2-5-9-20)29-26-28-13-12-23(31-26)33-18-22(25(34)32-16-14-27-15-17-32)30-24(33)21-10-6-3-7-11-21;1-2-36-23(35)20-15-34(22(32-20)17-7-5-8-18(14-17)25(27,28)29)21-11-13-31-24(33-21)30-12-10-16-6-3-4-9-19(16)26;1-2-35-22(34)19-14-33(21(31-19)15-7-5-8-17(12-15)24(26,27)28)20-10-11-29-23(32-20)30-13-16-6-3-4-9-18(16)25;1-2-31-19(30)16-12-29(17-9-10-25-20(28-17)26-15-7-4-8-15)18(27-16)13-5-3-6-14(11-13)21(22,23)24;1-5-31-18(30)15-12-29(16-9-10-25-19(27-16)28-20(2,3)4)17(26-15)13-7-6-8-14(11-13)21(22,23)24/h2-13,18-19,27H,14-17H2,1H3,(H,28,29,31);3-9,11,13-15H,2,10,12H2,1H3,(H,30,31,33);3-12,14H,2,13H2,1H3,(H,29,30,32);3,5-6,9-12,15H,2,4,7-8H2,1H3,(H,25,26,28);6-12H,5H2,1-4H3,(H,25,27,28)/t19-;;;;/m0..../s1
• InChIKey: KUTNMPJWGROUHP-QMKYUQMLSA-N
• XLogP: 23.88
• TPSA: 415.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2319.77
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone?

The IUPAC name of ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone (CID 159246657) is ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone?

The canonical SMILES for ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone is CCOC(=O)c1cn(-c2ccnc(NC(C)(C)C)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NC3CCC3)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCCc3ccccc3Cl)n2)c(-c2cccc(C(F)(F)F)c2)n1.CCOC(=O)c1cn(-c2ccnc(NCc3ccccc3F)n2)c(-c2cccc(C(F)(F)F)c2)n1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2ccccc2)n1)c1ccccc1.

What is the InChIKey of ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone?

The InChIKey is KUTNMPJWGROUHP-QMKYUQMLSA-N. The full InChI is InChI=1S/C26H27N7O.C25H21ClF3N5O2.C24H19F4N5O2.C21H20F3N5O2.C21H22F3N5O2/c1-19(20-8-4-2-5-9-20)29-26-28-13-12-23(31-26)33-18-22(25(34)32-16-14-27-15-17-32)30-24(33)21-10-6-3-7-11-21;1-2-36-23(35)20-15-34(22(32-20)17-7-5-8-18(14-17)25(27,28)29)21-11-13-31-24(33-21)30-12-10-16-6-3-4-9-19(16)26;1-2-35-22(34)19-14-33(21(31-19)15-7-5-8-17(12-15)24(26,27)28)20-10-11-29-23(32-20)30-13-16-6-3-4-9-18(16)25;1-2-31-19(30)16-12-29(17-9-10-25-20(28-17)26-15-7-4-8-15)18(27-16)13-5-3-6-14(11-13)21(22,23)24;1-5-31-18(30)15-12-29(16-9-10-25-19(27-16)28-20(2,3)4)17(26-15)13-7-6-8-14(11-13)21(22,23)24/h2-13,18-19,27H,14-17H2,1H3,(H,28,29,31);3-9,11,13-15H,2,10,12H2,1H3,(H,30,31,33);3-12,14H,2,13H2,1H3,(H,29,30,32);3,5-6,9-12,15H,2,4,7-8H2,1H3,(H,25,26,28);6-12H,5H2,1-4H3,(H,25,27,28)/t19-;;;;/m0..../s1.

What are the key properties of ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone?

ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone has a molecular weight of 2319.77 g/mol, XLogP of 23.88, 32 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(tert-butylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[2-(2-chlorophenyl)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-(cyclobutylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;ethyl 1-[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate;[2-phenyl-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 159246657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).