ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C51H51F6N9O5 — CID 143271546

About ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 143271546) has the molecular formula C51H51F6N9O5 and a molecular weight of 984.01 g/mol. Its IUPAC name is ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 143271546
• Molecular Formula: C51H51F6N9O5
• Molecular Weight: 984.01 g/mol
• Exact Mass: 983.39
• IUPAC Name: ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)CN(CCCN/C(N)=N/CCCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C(C(=O)OCC)[C@H]2c2ccc(C#N)cc2)[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C51H51F6N9O5/c1-5-70-46(67)42-32(3)65(40-13-7-11-38(27-40)50(52,53)54)31-63(44(42)36-19-15-34(29-58)16-20-36)25-9-23-61-48(60)62-24-10-26-64-45(37-21-17-35(30-59)18-22-37)43(47(68)71-6-2)33(4)66(49(64)69)41-14-8-12-39(28-41)51(55,56)57/h7-8,11-22,27-28,44-45H,5-6,9-10,23-26,31H2,1-4H3,(H3,60,61,62)/t44-,45-/m1/s1
• InChIKey: YQGHCRPFMSIIAB-GSFSDPDBSA-N
• XLogP: 9.33
• TPSA: 180.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.01
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 143271546) is ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)CN(CCCN/C(N)=N/CCCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C(C(=O)OCC)[C@H]2c2ccc(C#N)cc2)[C@@H]1c1ccc(C#N)cc1.

What is the InChIKey of ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is YQGHCRPFMSIIAB-GSFSDPDBSA-N. The full InChI is InChI=1S/C51H51F6N9O5/c1-5-70-46(67)42-32(3)65(40-13-7-11-38(27-40)50(52,53)54)31-63(44(42)36-19-15-34(29-58)16-20-36)25-9-23-61-48(60)62-24-10-26-64-45(37-21-17-35(30-59)18-22-37)43(47(68)71-6-2)33(4)66(49(64)69)41-14-8-12-39(28-41)51(55,56)57/h7-8,11-22,27-28,44-45H,5-6,9-10,23-26,31H2,1-4H3,(H3,60,61,62)/t44-,45-/m1/s1.

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

ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 984.01 g/mol, XLogP of 9.33, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-3-[3-[[amino-[3-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidin-3-yl]propylamino]methylidene]amino]propyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143271546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).