(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one

C22H24N4O3 — CID 172559067

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one (PubChem CID 172559067) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one.

Molecular Properties

• Compound Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one
• PubChem CID: 172559067
• Molecular Formula: C22H24N4O3
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.18
• IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one
• SMILES: CCc1cnc(N2CCN(C(=O)/C=C/C=C/c3ccc4c(c3)OCO4)CC2)nc1
• InChI: InChI=1S/C22H24N4O3/c1-2-17-14-23-22(24-15-17)26-11-9-25(10-12-26)21(27)6-4-3-5-18-7-8-19-20(13-18)29-16-28-19/h3-8,13-15H,2,9-12,16H2,1H3/b5-3+,6-4+
• InChIKey: OXIIQOKBDGGHGS-GGWOSOGESA-N
• XLogP: 2.69
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one?

The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one (CID 172559067) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one.

What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one?

The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one is CCc1cnc(N2CCN(C(=O)/C=C/C=C/c3ccc4c(c3)OCO4)CC2)nc1.

What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one?

The InChIKey is OXIIQOKBDGGHGS-GGWOSOGESA-N. The full InChI is InChI=1S/C22H24N4O3/c1-2-17-14-23-22(24-15-17)26-11-9-25(10-12-26)21(27)6-4-3-5-18-7-8-19-20(13-18)29-16-28-19/h3-8,13-15H,2,9-12,16H2,1H3/b5-3+,6-4+.

What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one?

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one has a molecular weight of 392.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 172559067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).