[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate

C25H29F3N6O6 — CID 175201226

About [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate

[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate (PubChem CID 175201226) has the molecular formula C25H29F3N6O6 and a molecular weight of 566.54 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate.

Molecular Properties

• Compound Name: [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate
• PubChem CID: 175201226
• Molecular Formula: C25H29F3N6O6
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.21
• IUPAC Name: [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate
• SMILES: CCC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)cc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N6O6/c1-4-17(35)13-15-5-6-16(14-18(15)25(26,27)28)34-8-7-19(31-23(34)39)30-22(38)33-11-9-32(10-12-33)20(36)24(2,3)40-21(29)37/h5-8,14H,4,9-13H2,1-3H3,(H2,29,37)(H,30,31,38,39)
• InChIKey: MXUMVAACUHCBLM-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 156.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate?

The IUPAC name of [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate (CID 175201226) is [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate.

What is the SMILES notation for [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate?

The canonical SMILES for [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate is CCC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)OC(N)=O)CC3)nc2=O)cc1C(F)(F)F.

What is the InChIKey of [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate?

The InChIKey is MXUMVAACUHCBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O6/c1-4-17(35)13-15-5-6-16(14-18(15)25(26,27)28)34-8-7-19(31-23(34)39)30-22(38)33-11-9-32(10-12-33)20(36)24(2,3)40-21(29)37/h5-8,14H,4,9-13H2,1-3H3,(H2,29,37)(H,30,31,38,39).

What are the key properties of [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate?

[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate has a molecular weight of 566.54 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate is sourced from PubChem (CID 175201226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).