tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate

C36H33N5O4 — CID 69023371

About tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate (PubChem CID 69023371) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
• PubChem CID: 69023371
• Molecular Formula: C36H33N5O4
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.25
• IUPAC Name: tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCc1cccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)c1
• InChI: InChI=1S/C36H33N5O4/c1-36(2,3)45-35(43)37-19-18-23-8-6-9-24(20-23)34(42)41-26-16-14-25(15-17-26)40-32-21-30(38-22-39-32)29-12-7-11-28-27-10-4-5-13-31(27)44-33(28)29/h4-17,20-22H,18-19H2,1-3H3,(H,37,43)(H,41,42)(H,38,39,40)
• InChIKey: YBVSRXNEGZOUID-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate (CID 69023371) is tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)c1.

What is the InChIKey of tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate?

The InChIKey is YBVSRXNEGZOUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-36(2,3)45-35(43)37-19-18-23-8-6-9-24(20-23)34(42)41-26-16-14-25(15-17-26)40-32-21-30(38-22-39-32)29-12-7-11-28-27-10-4-5-13-31(27)44-33(28)29/h4-17,20-22H,18-19H2,1-3H3,(H,37,43)(H,41,42)(H,38,39,40).

What are the key properties of tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate?

tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 599.69 g/mol, XLogP of 8.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 69023371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).