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

C28H35N7O5 — CID 22488291

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide (PubChem CID 22488291) has the molecular formula C28H35N7O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide
• PubChem CID: 22488291
• Molecular Formula: C28H35N7O5
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide
• SMILES: COCC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H35N7O5/c1-19(2)22-14-25(32-28(31-22)34-7-6-29-18-34)33-8-9-35(27(37)17-38-3)21(16-33)13-26(36)30-15-20-4-5-23-24(12-20)40-11-10-39-23/h4-7,12,14,18-19,21H,8-11,13,15-17H2,1-3H3,(H,30,36)
• InChIKey: GYZOHNYYQDZVDB-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide (CID 22488291) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide.

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

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide is COCC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCCO2.

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

The InChIKey is GYZOHNYYQDZVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5/c1-19(2)22-14-25(32-28(31-22)34-7-6-29-18-34)33-8-9-35(27(37)17-38-3)21(16-33)13-26(36)30-15-20-4-5-23-24(12-20)40-11-10-39-23/h4-7,12,14,18-19,21H,8-11,13,15-17H2,1-3H3,(H,30,36).

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide has a molecular weight of 549.63 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).