butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate

C30H39N7O5 — CID 22488176

About butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate

butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22488176) has the molecular formula C30H39N7O5 and a molecular weight of 577.69 g/mol. Its IUPAC name is butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 22488176
• Molecular Formula: C30H39N7O5
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.30
• IUPAC Name: butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H39N7O5/c1-4-5-12-42-30(39)37-11-10-35(27-17-24(21(2)3)33-29(34-27)36-9-8-31-20-36)19-23(37)16-28(38)32-18-22-6-7-25-26(15-22)41-14-13-40-25/h6-9,15,17,20-21,23H,4-5,10-14,16,18-19H2,1-3H3,(H,32,38)
• InChIKey: CFVLYBIDXWGHEX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22488176) is butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCCO2.

What is the InChIKey of butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is CFVLYBIDXWGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O5/c1-4-5-12-42-30(39)37-11-10-35(27-17-24(21(2)3)33-29(34-27)36-9-8-31-20-36)19-23(37)16-28(38)32-18-22-6-7-25-26(15-22)41-14-13-40-25/h6-9,15,17,20-21,23H,4-5,10-14,16,18-19H2,1-3H3,(H,32,38).

What are the key properties of butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?

butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 577.69 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22488176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).