3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile

C24H15F4N5O4 — CID 130436030

About 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile

3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile (PubChem CID 130436030) has the molecular formula C24H15F4N5O4 and a molecular weight of 513.41 g/mol. Its IUPAC name is 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
• PubChem CID: 130436030
• Molecular Formula: C24H15F4N5O4
• Molecular Weight: 513.41 g/mol
• Exact Mass: 513.11
• IUPAC Name: 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
• SMILES: Cc1cc(C#N)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(Oc4ccc(F)cc4)c(=O)[nH]n3)c2=O)c1
• InChI: InChI=1S/C24H15F4N5O4/c1-13-6-14(10-29)8-18(7-13)37-20-21(24(26,27)28)30-12-33(23(20)35)11-16-9-19(22(34)32-31-16)36-17-4-2-15(25)3-5-17/h2-9,12H,11H2,1H3,(H,32,34)
• InChIKey: DCNHDZVEBRLTRM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 122.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile?

The IUPAC name of 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile (CID 130436030) is 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile.

What is the SMILES notation for 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile?

The canonical SMILES for 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile is Cc1cc(C#N)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(Oc4ccc(F)cc4)c(=O)[nH]n3)c2=O)c1.

What is the InChIKey of 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile?

The InChIKey is DCNHDZVEBRLTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N5O4/c1-13-6-14(10-29)8-18(7-13)37-20-21(24(26,27)28)30-12-33(23(20)35)11-16-9-19(22(34)32-31-16)36-17-4-2-15(25)3-5-17/h2-9,12H,11H2,1H3,(H,32,34).

What are the key properties of 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile?

3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile has a molecular weight of 513.41 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile is sourced from PubChem (CID 130436030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).