5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

C23H21N5O4 — CID 55722025

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (PubChem CID 55722025) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
• PubChem CID: 55722025
• Molecular Formula: C23H21N5O4
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.16
• IUPAC Name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
• SMILES: COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCNc1ncccn1
• InChI: InChI=1S/C23H21N5O4/c1-32-19-8-7-15(14-28-21(30)16-5-2-3-6-17(16)22(28)31)13-18(19)20(29)24-11-12-27-23-25-9-4-10-26-23/h2-10,13H,11-12,14H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: NPINUMYYXIRCRH-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (CID 55722025) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.

What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCNc1ncccn1.

What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The InChIKey is NPINUMYYXIRCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-32-19-8-7-15(14-28-21(30)16-5-2-3-6-17(16)22(28)31)13-18(19)20(29)24-11-12-27-23-25-9-4-10-26-23/h2-10,13H,11-12,14H2,1H3,(H,24,29)(H,25,26,27).

What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide has a molecular weight of 431.45 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 55722025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).