2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C33H37N7O5 — CID 22487678

About 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 22487678) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• PubChem CID: 22487678
• Molecular Formula: C33H37N7O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.29
• IUPAC Name: 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• SMILES: CC(C)c1cc(N2CCN(Cc3ccc4c(c3)COCO4)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
• InChI: InChI=1S/C33H37N7O5/c1-22(2)27-14-31(37-33(36-27)40-8-7-34-19-40)39-10-9-38(16-24-4-5-28-25(11-24)18-42-20-43-28)26(17-39)13-32(41)35-15-23-3-6-29-30(12-23)45-21-44-29/h3-8,11-12,14,19,22,26H,9-10,13,15-18,20-21H2,1-2H3,(H,35,41)
• InChIKey: AQBVSZMIQKEBRN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The IUPAC name of 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 22487678) is 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

What is the SMILES notation for 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The canonical SMILES for 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is CC(C)c1cc(N2CCN(Cc3ccc4c(c3)COCO4)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1.

What is the InChIKey of 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The InChIKey is AQBVSZMIQKEBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-22(2)27-14-31(37-33(36-27)40-8-7-34-19-40)39-10-9-38(16-24-4-5-28-25(11-24)18-42-20-43-28)26(17-39)13-32(41)35-15-23-3-6-29-30(12-23)45-21-44-29/h3-8,11-12,14,19,22,26H,9-10,13,15-18,20-21H2,1-2H3,(H,35,41).

What are the key properties of 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 611.70 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4H-1,3-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 22487678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).