2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C26H22F6N4O7S — CID 59411330

About 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 59411330) has the molecular formula C26H22F6N4O7S and a molecular weight of 648.54 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 59411330
• Molecular Formula: C26H22F6N4O7S
• Molecular Weight: 648.54 g/mol
• Exact Mass: 648.11
• IUPAC Name: 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCCO)C(c2ccc(C#N)cc2)N(CC(=O)NS(=O)(=O)CC(F)(F)F)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H22F6N4O7S/c1-15-21(23(39)43-10-9-37)22(17-7-5-16(12-33)6-8-17)35(13-20(38)34-44(41,42)14-25(27,28)29)24(40)36(15)19-4-2-3-18(11-19)26(30,31)32/h2-8,11,22,37H,9-10,13-14H2,1H3,(H,34,38)
• InChIKey: WPSVVCIPWPNYHI-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 157.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 59411330) is 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCO)C(c2ccc(C#N)cc2)N(CC(=O)NS(=O)(=O)CC(F)(F)F)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is WPSVVCIPWPNYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O7S/c1-15-21(23(39)43-10-9-37)22(17-7-5-16(12-33)6-8-17)35(13-20(38)34-44(41,42)14-25(27,28)29)24(40)36(15)19-4-2-3-18(11-19)26(30,31)32/h2-8,11,22,37H,9-10,13-14H2,1H3,(H,34,38).

What are the key properties of 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 648.54 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 59411330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).