2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one

C25H27F3N6O3 — CID 177138284

About 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one

2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one (PubChem CID 177138284) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one
• PubChem CID: 177138284
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one
• SMILES: CN(C)n1cc(C2CC(c3nc(C45CC(C(F)(F)F)(C4)C5)c4cnn(C)c(=O)c4n3)CCO2)ccc1=O
• InChI: InChI=1S/C25H27F3N6O3/c1-32(2)34-10-15(4-5-18(34)35)17-8-14(6-7-37-17)21-30-19-16(9-29-33(3)22(19)36)20(31-21)23-11-24(12-23,13-23)25(26,27)28/h4-5,9-10,14,17H,6-8,11-13H2,1-3H3
• InChIKey: MPGSUACGVDBWGI-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 95.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one?

The IUPAC name of 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one (CID 177138284) is 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one.

What is the SMILES notation for 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one?

The canonical SMILES for 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one is CN(C)n1cc(C2CC(c3nc(C45CC(C(F)(F)F)(C4)C5)c4cnn(C)c(=O)c4n3)CCO2)ccc1=O.

What is the InChIKey of 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one?

The InChIKey is MPGSUACGVDBWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-32(2)34-10-15(4-5-18(34)35)17-8-14(6-7-37-17)21-30-19-16(9-29-33(3)22(19)36)20(31-21)23-11-24(12-23,13-23)25(26,27)28/h4-5,9-10,14,17H,6-8,11-13H2,1-3H3.

What are the key properties of 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one?

2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one has a molecular weight of 516.52 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(dimethylamino)-6-oxo-3-pyridinyl]oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 177138284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).