ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide

C53H51BrF6N8O6 — CID 161136054

About ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide

ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide (PubChem CID 161136054) has the molecular formula C53H51BrF6N8O6 and a molecular weight of 1089.93 g/mol. Its IUPAC name is ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide.

Molecular Properties

• Compound Name: ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide
• PubChem CID: 161136054
• Molecular Formula: C53H51BrF6N8O6
• Molecular Weight: 1089.93 g/mol
• Exact Mass: 1088.30
• IUPAC Name: ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide
• SMILES: CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCCN2C=C[NH+](CCCN3C(=O)N(c4cccc(C(F)(F)F)c4)C(C)=C(C(=O)OCC)[C@H]3c3ccc(C#N)cc3)C2)[C@@H]1c1ccc(C#N)cc1.[Br-]
• InChI: InChI=1S/C53H50F6N8O6.BrH/c1-5-72-48(68)44-34(3)66(42-13-7-11-40(29-42)52(54,55)56)50(70)64(46(44)38-19-15-36(31-60)16-20-38)25-9-23-62-27-28-63(33-62)24-10-26-65-47(39-21-17-37(32-61)18-22-39)45(49(69)73-6-2)35(4)67(51(65)71)43-14-8-12-41(30-43)53(57,58)59;/h7-8,11-22,27-30,46-47H,5-6,9-10,23-26,33H2,1-4H3;1H/t46-,47-;/m1./s1
• InChIKey: DFHHLDDSPQYMOR-MJELBQQESA-N
• XLogP: 6.22
• TPSA: 154.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.93
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide?

The IUPAC name of ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide (CID 161136054) is ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide.

What is the SMILES notation for ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide?

The canonical SMILES for ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCCN2C=C[NH+](CCCN3C(=O)N(c4cccc(C(F)(F)F)c4)C(C)=C(C(=O)OCC)[C@H]3c3ccc(C#N)cc3)C2)[C@@H]1c1ccc(C#N)cc1.[Br-].

What is the InChIKey of ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide?

The InChIKey is DFHHLDDSPQYMOR-MJELBQQESA-N. The full InChI is InChI=1S/C53H50F6N8O6.BrH/c1-5-72-48(68)44-34(3)66(42-13-7-11-40(29-42)52(54,55)56)50(70)64(46(44)38-19-15-36(31-60)16-20-38)25-9-23-62-27-28-63(33-62)24-10-26-65-47(39-21-17-37(32-61)18-22-39)45(49(69)73-6-2)35(4)67(51(65)71)43-14-8-12-41(30-43)53(57,58)59;/h7-8,11-22,27-30,46-47H,5-6,9-10,23-26,33H2,1-4H3;1H/t46-,47-;/m1./s1.

What are the key properties of ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide?

ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide has a molecular weight of 1089.93 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(4-cyanophenyl)-3-[3-[3-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]-1,2-dihydroimidazol-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate bromide is sourced from PubChem (CID 161136054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).