tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate

C37H42N6O5 — CID 170789121

About tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate

tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate (PubChem CID 170789121) has the molecular formula C37H42N6O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate
• PubChem CID: 170789121
• Molecular Formula: C37H42N6O5
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.32
• IUPAC Name: tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate
• SMILES: C[C@@H](Nc1cnc(-c2ccc(OCCCCCCCN=[N+]=[N-])cc2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C37H42N6O5/c1-25(27-16-19-33-30(22-27)29-12-8-9-13-32(29)47-33)41-31-23-39-35(43(36(31)45)24-34(44)48-37(2,3)4)26-14-17-28(18-15-26)46-21-11-7-5-6-10-20-40-42-38/h8-9,12-19,22-23,25,41H,5-7,10-11,20-21,24H2,1-4H3/t25-/m1/s1
• InChIKey: YDVMIKLQGLOIJI-RUZDIDTESA-N
• XLogP: 8.96
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate (CID 170789121) is tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate is C[C@@H](Nc1cnc(-c2ccc(OCCCCCCCN=[N+]=[N-])cc2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1.

What is the InChIKey of tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate?

The InChIKey is YDVMIKLQGLOIJI-RUZDIDTESA-N. The full InChI is InChI=1S/C37H42N6O5/c1-25(27-16-19-33-30(22-27)29-12-8-9-13-32(29)47-33)41-31-23-39-35(43(36(31)45)24-34(44)48-37(2,3)4)26-14-17-28(18-15-26)46-21-11-7-5-6-10-20-40-42-38/h8-9,12-19,22-23,25,41H,5-7,10-11,20-21,24H2,1-4H3/t25-/m1/s1.

What are the key properties of tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate?

tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate has a molecular weight of 650.78 g/mol, XLogP of 8.96, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 170789121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).