tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid

C34H29N5O4 — CID 69021754

About tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid

tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid (PubChem CID 69021754) has the molecular formula C34H29N5O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid
• PubChem CID: 69021754
• Molecular Formula: C34H29N5O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.22
• IUPAC Name: tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)c1ccccc1C(=O)Nc1cccc(Nc2cc(-c3cccc4c3oc3ccccc34)ncn2)c1
• InChI: InChI=1S/C34H29N5O4/c1-34(2,3)39(33(41)42)28-16-6-4-13-26(28)32(40)38-22-11-8-10-21(18-22)37-30-19-27(35-20-36-30)25-15-9-14-24-23-12-5-7-17-29(23)43-31(24)25/h4-20H,1-3H3,(H,38,40)(H,41,42)(H,35,36,37)
• InChIKey: RXKXOICQAHRKJZ-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid (CID 69021754) is tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid.

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

The canonical SMILES for tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccccc1C(=O)Nc1cccc(Nc2cc(-c3cccc4c3oc3ccccc34)ncn2)c1.

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

The InChIKey is RXKXOICQAHRKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O4/c1-34(2,3)39(33(41)42)28-16-6-4-13-26(28)32(40)38-22-11-8-10-21(18-22)37-30-19-27(35-20-36-30)25-15-9-14-24-23-12-5-7-17-29(23)43-31(24)25/h4-20H,1-3H3,(H,38,40)(H,41,42)(H,35,36,37).

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

tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid has a molecular weight of 571.64 g/mol, XLogP of 8.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 69021754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).