4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one

C21H23F2N7O2 — CID 123547692

About 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one

4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 123547692) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 123547692
• Molecular Formula: C21H23F2N7O2
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.19
• IUPAC Name: 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one
• SMILES: C=NCCC1CCN(c2nc(Nc3ccc(OC(F)F)cc3)c3c(=O)[nH]ncc3n2)CC1
• InChI: InChI=1S/C21H23F2N7O2/c1-24-9-6-13-7-10-30(11-8-13)21-27-16-12-25-29-19(31)17(16)18(28-21)26-14-2-4-15(5-3-14)32-20(22)23/h2-5,12-13,20H,1,6-11H2,(H,29,31)(H,26,27,28)
• InChIKey: HRJOFJKXIOXNLZ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 108.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 123547692) is 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one is C=NCCC1CCN(c2nc(Nc3ccc(OC(F)F)cc3)c3c(=O)[nH]ncc3n2)CC1.

What is the InChIKey of 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one?

The InChIKey is HRJOFJKXIOXNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-24-9-6-13-7-10-30(11-8-13)21-27-16-12-25-29-19(31)17(16)18(28-21)26-14-2-4-15(5-3-14)32-20(22)23/h2-5,12-13,20H,1,6-11H2,(H,29,31)(H,26,27,28).

What are the key properties of 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one?

4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 443.46 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(difluoromethoxy)anilino]-2-[4-[2-(methylideneamino)ethyl]piperidin-1-yl]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 123547692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).