2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

C28H35N7O6 — CID 22488183

About 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22488183) has the molecular formula C28H35N7O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 22488183
• Molecular Formula: C28H35N7O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: COCCOC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)CC1CC(=O)NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H35N7O6/c1-20-15-25(32-27(31-20)34-8-7-29-19-34)33-9-10-35(28(37)41-12-11-38-2)22(18-33)17-26(36)30-6-5-21-3-4-23-24(16-21)40-14-13-39-23/h3-4,7-8,15-16,19,22H,5-6,9-14,17-18H2,1-2H3,(H,30,36)
• InChIKey: MYLNBRFOEFIVPQ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22488183) is 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is COCCOC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)CC1CC(=O)NCCc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is MYLNBRFOEFIVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O6/c1-20-15-25(32-27(31-20)34-8-7-29-19-34)33-9-10-35(28(37)41-12-11-38-2)22(18-33)17-26(36)30-6-5-21-3-4-23-24(16-21)40-14-13-39-23/h3-4,7-8,15-16,19,22H,5-6,9-14,17-18H2,1-2H3,(H,30,36).

What are the key properties of 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?

2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 565.63 g/mol, XLogP of 1.76, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22488183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).