6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione

C29H32F7N7O4Si — CID 174054489

About 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione

6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione (PubChem CID 174054489) has the molecular formula C29H32F7N7O4Si and a molecular weight of 703.69 g/mol. Its IUPAC name is 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione
• PubChem CID: 174054489
• Molecular Formula: C29H32F7N7O4Si
• Molecular Weight: 703.69 g/mol
• Exact Mass: 703.22
• IUPAC Name: 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione
• SMILES: CC(CCCn1c(=O)[nH]c2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C29H32F7N7O4Si/c1-16(40-22-14-39-43(15-47-8-9-48(2,3)4)26(45)23(22)29(34,35)36)6-5-7-42-25(44)19-10-20(30)18(11-21(19)41-27(42)46)24-37-12-17(13-38-24)28(31,32)33/h10-14,16,40H,5-9,15H2,1-4H3,(H,41,46)
• InChIKey: QCSKZGUGFAMOQA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione?

The IUPAC name of 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione (CID 174054489) is 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione?

The canonical SMILES for 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione is CC(CCCn1c(=O)[nH]c2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

What is the InChIKey of 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione?

The InChIKey is QCSKZGUGFAMOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F7N7O4Si/c1-16(40-22-14-39-43(15-47-8-9-48(2,3)4)26(45)23(22)29(34,35)36)6-5-7-42-25(44)19-10-20(30)18(11-21(19)41-27(42)46)24-37-12-17(13-38-24)28(31,32)33/h10-14,16,40H,5-9,15H2,1-4H3,(H,41,46).

What are the key properties of 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione?

6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione has a molecular weight of 703.69 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 174054489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).