[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

C24H21BrN4O4 — CID 21001793

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 21001793) has the molecular formula C24H21BrN4O4 and a molecular weight of 509.36 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

• Compound Name: [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
• PubChem CID: 21001793
• Molecular Formula: C24H21BrN4O4
• Molecular Weight: 509.36 g/mol
• Exact Mass: 508.07
• IUPAC Name: [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
• SMILES: Cc1cc(C)nc(Nc2cccc(OC(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)c2)n1
• InChI: InChI=1S/C24H21BrN4O4/c1-14-11-15(2)27-24(26-14)28-17-5-3-6-18(13-17)33-21(30)7-4-10-29-22(31)19-9-8-16(25)12-20(19)23(29)32/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,26,27,28)
• InChIKey: VCAVMHGDCUPAAI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.36
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?

The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (CID 21001793) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.

What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?

The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is Cc1cc(C)nc(Nc2cccc(OC(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)c2)n1.

What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?

The InChIKey is VCAVMHGDCUPAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O4/c1-14-11-15(2)27-24(26-14)28-17-5-3-6-18(13-17)33-21(30)7-4-10-29-22(31)19-9-8-16(25)12-20(19)23(29)32/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,26,27,28).

What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 509.36 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 21001793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).