3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea

C20H21F3N6O5S — CID 24740188

About 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea

3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea (PubChem CID 24740188) has the molecular formula C20H21F3N6O5S and a molecular weight of 514.49 g/mol. Its IUPAC name is 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea
• PubChem CID: 24740188
• Molecular Formula: C20H21F3N6O5S
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.12
• IUPAC Name: 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)Nc1nccc(CN2C(=O)N(c3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C2(C)C)n1
• InChI: InChI=1S/C20H21F3N6O5S/c1-19(2)15(30)29(13-5-7-14(8-6-13)35(33,34)20(21,22)23)18(32)28(19)11-12-9-10-24-16(25-12)26-17(31)27(3)4/h5-10H,11H2,1-4H3,(H,24,25,26,31)
• InChIKey: NAGXAWANIGUPEE-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 132.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea?

The IUPAC name of 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea (CID 24740188) is 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea.

What is the SMILES notation for 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea?

The canonical SMILES for 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1nccc(CN2C(=O)N(c3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C2(C)C)n1.

What is the InChIKey of 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea?

The InChIKey is NAGXAWANIGUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O5S/c1-19(2)15(30)29(13-5-7-14(8-6-13)35(33,34)20(21,22)23)18(32)28(19)11-12-9-10-24-16(25-12)26-17(31)27(3)4/h5-10H,11H2,1-4H3,(H,24,25,26,31).

What are the key properties of 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea?

3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea has a molecular weight of 514.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyrimidin-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 24740188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).