tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid

C36H33N5O4 — CID 69021304

About tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid

tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid (PubChem CID 69021304) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid
• PubChem CID: 69021304
• Molecular Formula: C36H33N5O4
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.25
• IUPAC Name: tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid
• SMILES: CC(C)(C)N(CCc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C36H33N5O4/c1-36(2,3)41(35(43)44)20-19-23-11-13-24(14-12-23)34(42)40-26-17-15-25(16-18-26)39-32-21-30(37-22-38-32)29-9-6-8-28-27-7-4-5-10-31(27)45-33(28)29/h4-18,21-22H,19-20H2,1-3H3,(H,40,42)(H,43,44)(H,37,38,39)
• InChIKey: LEMRFJYHHIFIHH-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid (CID 69021304) is tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid.

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

The canonical SMILES for tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid is CC(C)(C)N(CCc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)cc1)C(=O)O.

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

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

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

tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid has a molecular weight of 599.69 g/mol, XLogP of 8.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69021304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).