1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea

C26H22F3N7O5S — CID 123379108

About 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea

1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea (PubChem CID 123379108) has the molecular formula C26H22F3N7O5S and a molecular weight of 601.57 g/mol. Its IUPAC name is 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea.

Molecular Properties

• Compound Name: 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea
• PubChem CID: 123379108
• Molecular Formula: C26H22F3N7O5S
• Molecular Weight: 601.57 g/mol
• Exact Mass: 601.14
• IUPAC Name: 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea
• SMILES: [C-]#[N+]c1ccc(-n2ncc(S(=O)(=O)NC(=O)NCC)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C26H22F3N7O5S/c1-5-31-24(38)33-42(40,41)20-14-32-36(18-11-9-17(30-3)10-12-18)22(20)21-15(2)35(25(39)34(4)23(21)37)19-8-6-7-16(13-19)26(27,28)29/h6-14H,5H2,1-2,4H3,(H2,31,33,38)
• InChIKey: IXOHCNGJUVFMMR-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 141.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.57
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea?

The IUPAC name of 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea (CID 123379108) is 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea.

What is the SMILES notation for 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea?

The canonical SMILES for 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea is [C-]#[N+]c1ccc(-n2ncc(S(=O)(=O)NC(=O)NCC)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.

What is the InChIKey of 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea?

The InChIKey is IXOHCNGJUVFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O5S/c1-5-31-24(38)33-42(40,41)20-14-32-36(18-11-9-17(30-3)10-12-18)22(20)21-15(2)35(25(39)34(4)23(21)37)19-8-6-7-16(13-19)26(27,28)29/h6-14H,5H2,1-2,4H3,(H2,31,33,38).

What are the key properties of 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea?

1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea has a molecular weight of 601.57 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea is sourced from PubChem (CID 123379108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).