6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one

C22H16F7N7O2 — CID 170048110

About 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one

6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one (PubChem CID 170048110) has the molecular formula C22H16F7N7O2 and a molecular weight of 543.40 g/mol. Its IUPAC name is 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
• PubChem CID: 170048110
• Molecular Formula: C22H16F7N7O2
• Molecular Weight: 543.40 g/mol
• Exact Mass: 543.13
• IUPAC Name: 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
• SMILES: O=c1[nH]ncc(NCCCCn2cnc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
• InChI: InChI=1S/C22H16F7N7O2/c23-14-5-13-15(6-12(14)18-31-7-11(8-32-18)21(24,25)26)33-10-36(20(13)38)4-2-1-3-30-16-9-34-35-19(37)17(16)22(27,28)29/h5-10H,1-4H2,(H2,30,35,37)
• InChIKey: BKVSKENYYBNVGS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.40
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one?

The IUPAC name of 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one (CID 170048110) is 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one.

What is the SMILES notation for 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one?

The canonical SMILES for 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one is O=c1[nH]ncc(NCCCCn2cnc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F.

What is the InChIKey of 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one?

The InChIKey is BKVSKENYYBNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7N7O2/c23-14-5-13-15(6-12(14)18-31-7-11(8-32-18)21(24,25)26)33-10-36(20(13)38)4-2-1-3-30-16-9-34-35-19(37)17(16)22(27,28)29/h5-10H,1-4H2,(H2,30,35,37).

What are the key properties of 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one?

6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one has a molecular weight of 543.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 170048110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).