1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C22H22N6O5 — CID 121059970

About 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 121059970) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
• PubChem CID: 121059970
• Molecular Formula: C22H22N6O5
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.17
• IUPAC Name: 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
• SMILES: O=C(CCn1ccc(=O)[nH]c1=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
• InChI: InChI=1S/C22H22N6O5/c29-20-5-7-28(22(31)23-20)8-6-21(30)27-11-9-26(10-12-27)19-4-2-16(24-25-19)15-1-3-17-18(13-15)33-14-32-17/h1-5,7,13H,6,8-12,14H2,(H,23,29,31)
• InChIKey: MBUUYWMWJACMLI-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 121059970) is 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1.

What is the InChIKey of 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?

The InChIKey is MBUUYWMWJACMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c29-20-5-7-28(22(31)23-20)8-6-21(30)27-11-9-26(10-12-27)19-4-2-16(24-25-19)15-1-3-17-18(13-15)33-14-32-17/h1-5,7,13H,6,8-12,14H2,(H,23,29,31).

What are the key properties of 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?

1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 450.46 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 121059970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).