4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C24H26F3N5O — CID 177328048

About 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177328048) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
• PubChem CID: 177328048
• Molecular Formula: C24H26F3N5O
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.21
• IUPAC Name: 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
• SMILES: CCc1ncc(C)c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)n1
• InChI: InChI=1S/C24H26F3N5O/c1-3-21-29-13-15(2)22(30-21)19-12-17(16-8-5-4-6-9-16)23(33)32(31-19)14-20-18(24(25,26)27)10-7-11-28-20/h7,10-13,16H,3-6,8-9,14H2,1-2H3
• InChIKey: URTOVRBQWGHBSP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 73.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

The IUPAC name of 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177328048) is 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

What is the SMILES notation for 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

The canonical SMILES for 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is CCc1ncc(C)c(-c2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)n2)n1.

What is the InChIKey of 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

The InChIKey is URTOVRBQWGHBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-3-21-29-13-15(2)22(30-21)19-12-17(16-8-5-4-6-9-16)23(33)32(31-19)14-20-18(24(25,26)27)10-7-11-28-20/h7,10-13,16H,3-6,8-9,14H2,1-2H3.

What are the key properties of 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?

4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 457.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-6-(2-ethyl-5-methylpyrimidin-4-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177328048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).