tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C33H40N6O5 — CID 118096844

About tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 118096844) has the molecular formula C33H40N6O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 118096844
• Molecular Formula: C33H40N6O5
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.31
• IUPAC Name: tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: C=CC1(C)Cc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2O1
• InChI: InChI=1S/C33H40N6O5/c1-8-33(7)16-23-14-22(28(40)34-19-26-20(2)13-21(3)37-29(26)41)15-25(27(23)43-33)24-17-35-30(36-18-24)38-9-11-39(12-10-38)31(42)44-32(4,5)6/h8,13-15,17-18H,1,9-12,16,19H2,2-7H3,(H,34,40)(H,37,41)
• InChIKey: SOLLCFYTNIBKKC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 118096844) is tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate is C=CC1(C)Cc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2O1.

What is the InChIKey of tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is SOLLCFYTNIBKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O5/c1-8-33(7)16-23-14-22(28(40)34-19-26-20(2)13-21(3)37-29(26)41)15-25(27(23)43-33)24-17-35-30(36-18-24)38-9-11-39(12-10-38)31(42)44-32(4,5)6/h8,13-15,17-18H,1,9-12,16,19H2,2-7H3,(H,34,40)(H,37,41).

What are the key properties of tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 600.72 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-ethenyl-2-methyl-3H-1-benzofuran-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118096844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).