2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate

C28H35N7O6 — CID 22487766

About 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate

2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22487766) has the molecular formula C28H35N7O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 22487766
• Molecular Formula: C28H35N7O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: COCCOC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C28H35N7O6/c1-19(2)22-14-25(32-27(31-22)34-7-6-29-17-34)35-9-8-33(28(37)39-11-10-38-3)16-21(35)13-26(36)30-15-20-4-5-23-24(12-20)41-18-40-23/h4-7,12,14,17,19,21H,8-11,13,15-16,18H2,1-3H3,(H,30,36)
• InChIKey: NCVMHBABXZDIPT-UHFFFAOYSA-N
• XLogP: 2.49
• 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	2.49
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 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22487766) is 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate is COCCOC(=O)N1CCN(c2cc(C(C)C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1.

What is the InChIKey of 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is NCVMHBABXZDIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O6/c1-19(2)22-14-25(32-27(31-22)34-7-6-29-17-34)35-9-8-33(28(37)39-11-10-38-3)16-21(35)13-26(36)30-15-20-4-5-23-24(12-20)41-18-40-23/h4-7,12,14,17,19,21H,8-11,13,15-16,18H2,1-3H3,(H,30,36).

What are the key properties of 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?

2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 565.63 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22487766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).