2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide

C30H22F3N5O5S — CID 59411265

About 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide

2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide (PubChem CID 59411265) has the molecular formula C30H22F3N5O5S and a molecular weight of 621.60 g/mol. Its IUPAC name is 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide
• PubChem CID: 59411265
• Molecular Formula: C30H22F3N5O5S
• Molecular Weight: 621.60 g/mol
• Exact Mass: 621.13
• IUPAC Name: 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide
• SMILES: CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NS(=O)(=O)c2ccc(C#N)cc2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C30H22F3N5O5S/c1-18-27(19(2)39)28(22-10-6-20(15-34)7-11-22)37(29(41)38(18)24-5-3-4-23(14-24)30(31,32)33)17-26(40)36-44(42,43)25-12-8-21(16-35)9-13-25/h3-14,28H,17H2,1-2H3,(H,36,40)
• InChIKey: ZDDBIDNVSMLBCX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 151.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide?

The IUPAC name of 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide (CID 59411265) is 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide.

What is the SMILES notation for 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide?

The canonical SMILES for 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NS(=O)(=O)c2ccc(C#N)cc2)C1c1ccc(C#N)cc1.

What is the InChIKey of 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide?

The InChIKey is ZDDBIDNVSMLBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O5S/c1-18-27(19(2)39)28(22-10-6-20(15-34)7-11-22)37(29(41)38(18)24-5-3-4-23(14-24)30(31,32)33)17-26(40)36-44(42,43)25-12-8-21(16-35)9-13-25/h3-14,28H,17H2,1-2H3,(H,36,40).

What are the key properties of 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide?

2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide has a molecular weight of 621.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide is sourced from PubChem (CID 59411265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).