3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one

C24H26N6O4 — CID 121059928

About 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one

3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 121059928) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
• PubChem CID: 121059928
• Molecular Formula: C24H26N6O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.20
• IUPAC Name: 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
• SMILES: CC(C)c1cc(=O)n(CC(=O)N2CCN(c3ccc(-c4ccc5c(c4)OCO5)nn3)CC2)cn1
• InChI: InChI=1S/C24H26N6O4/c1-16(2)19-12-23(31)30(14-25-19)13-24(32)29-9-7-28(8-10-29)22-6-4-18(26-27-22)17-3-5-20-21(11-17)34-15-33-20/h3-6,11-12,14,16H,7-10,13,15H2,1-2H3
• InChIKey: JSXITGPNXGIFQB-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The IUPAC name of 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one (CID 121059928) is 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one.

What is the SMILES notation for 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The canonical SMILES for 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC(=O)N2CCN(c3ccc(-c4ccc5c(c4)OCO5)nn3)CC2)cn1.

What is the InChIKey of 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The InChIKey is JSXITGPNXGIFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-16(2)19-12-23(31)30(14-25-19)13-24(32)29-9-7-28(8-10-29)22-6-4-18(26-27-22)17-3-5-20-21(11-17)34-15-33-20/h3-6,11-12,14,16H,7-10,13,15H2,1-2H3.

What are the key properties of 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 462.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 121059928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).