2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C62H71F6N7O8 — CID 11629504

About 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 11629504) has the molecular formula C62H71F6N7O8 and a molecular weight of 1156.28 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 11629504
• Molecular Formula: C62H71F6N7O8
• Molecular Weight: 1156.28 g/mol
• Exact Mass: 1155.53
• IUPAC Name: 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: CCN(CCCCCCCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OCCO)C1c1ccc(C#N)cc1)CCCCCCCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OCCO)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C62H71F6N7O8/c1-4-71(31-13-9-5-7-11-15-33-72-55(47-27-23-45(41-69)24-28-47)53(57(78)82-37-35-76)43(2)74(59(72)80)51-21-17-19-49(39-51)61(63,64)65)32-14-10-6-8-12-16-34-73-56(48-29-25-46(42-70)26-30-48)54(58(79)83-38-36-77)44(3)75(60(73)81)52-22-18-20-50(40-52)62(66,67)68/h17-30,39-40,55-56,76-77H,4-16,31-38H2,1-3H3
• InChIKey: AXPCPAREMXOCKM-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 190.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.28
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 11629504) is 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CCN(CCCCCCCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OCCO)C1c1ccc(C#N)cc1)CCCCCCCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OCCO)C1c1ccc(C#N)cc1.

What is the InChIKey of 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is AXPCPAREMXOCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71F6N7O8/c1-4-71(31-13-9-5-7-11-15-33-72-55(47-27-23-45(41-69)24-28-47)53(57(78)82-37-35-76)43(2)74(59(72)80)51-21-17-19-49(39-51)61(63,64)65)32-14-10-6-8-12-16-34-73-56(48-29-25-46(42-70)26-30-48)54(58(79)83-38-36-77)44(3)75(60(73)81)52-22-18-20-50(40-52)62(66,67)68/h17-30,39-40,55-56,76-77H,4-16,31-38H2,1-3H3.

What are the key properties of 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 1156.28 g/mol, XLogP of 12.76, 29 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11629504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).