6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione

C24H15BrN4O5 — CID 135481377

About 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 135481377) has the molecular formula C24H15BrN4O5 and a molecular weight of 519.31 g/mol. Its IUPAC name is 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 135481377
• Molecular Formula: C24H15BrN4O5
• Molecular Weight: 519.31 g/mol
• Exact Mass: 518.02
• IUPAC Name: 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
• SMILES: Cc1cccc(-n2c(O)c(/C=N/N3C(=O)c4cccc5c(Br)ccc(c45)C3=O)c(=O)[nH]c2=O)c1
• InChI: InChI=1S/C24H15BrN4O5/c1-12-4-2-5-13(10-12)28-21(31)17(20(30)27-24(28)34)11-26-29-22(32)15-7-3-6-14-18(25)9-8-16(19(14)15)23(29)33/h2-11,31H,1H3,(H,27,30,34)/b26-11+
• InChIKey: VQDAUUWIUHSMDZ-KBKYJPHKSA-N
• XLogP: 3.09
• TPSA: 124.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.31
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 135481377) is 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione is Cc1cccc(-n2c(O)c(/C=N/N3C(=O)c4cccc5c(Br)ccc(c45)C3=O)c(=O)[nH]c2=O)c1.

What is the InChIKey of 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?

The InChIKey is VQDAUUWIUHSMDZ-KBKYJPHKSA-N. The full InChI is InChI=1S/C24H15BrN4O5/c1-12-4-2-5-13(10-12)28-21(31)17(20(30)27-24(28)34)11-26-29-22(32)15-7-3-6-14-18(25)9-8-16(19(14)15)23(29)33/h2-11,31H,1H3,(H,27,30,34)/b26-11+.

What are the key properties of 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?

6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 519.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(E)-[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 135481377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).