5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one

C24H24Cl2N6O2 — CID 91388652

About 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one

5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one (PubChem CID 91388652) has the molecular formula C24H24Cl2N6O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one
• PubChem CID: 91388652
• Molecular Formula: C24H24Cl2N6O2
• Molecular Weight: 499.40 g/mol
• Exact Mass: 498.13
• IUPAC Name: 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one
• SMILES: C/N=C/c1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C3CC3)cn2)CC1
• InChI: InChI=1S/C24H24Cl2N6O2/c1-27-14-21-22(11-23(33)32(30-21)17-4-5-19(25)20(26)10-17)34-18-6-8-31(9-7-18)24-28-12-16(13-29-24)15-2-3-15/h4-5,10-15,18H,2-3,6-9H2,1H3/b27-14+
• InChIKey: VAXJCZREBFJKRM-MZJWZYIUSA-N
• XLogP: 4.30
• TPSA: 85.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
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 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one?

The IUPAC name of 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one (CID 91388652) is 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one.

What is the SMILES notation for 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one?

The canonical SMILES for 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one is C/N=C/c1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C3CC3)cn2)CC1.

What is the InChIKey of 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one?

The InChIKey is VAXJCZREBFJKRM-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H24Cl2N6O2/c1-27-14-21-22(11-23(33)32(30-21)17-4-5-19(25)20(26)10-17)34-18-6-8-31(9-7-18)24-28-12-16(13-29-24)15-2-3-15/h4-5,10-15,18H,2-3,6-9H2,1H3/b27-14+.

What are the key properties of 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one?

5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one has a molecular weight of 499.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one is sourced from PubChem (CID 91388652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).