5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C22H19BrN4O6 — CID 75171834

About 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 75171834) has the molecular formula C22H19BrN4O6 and a molecular weight of 515.32 g/mol. Its IUPAC name is 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 75171834
• Molecular Formula: C22H19BrN4O6
• Molecular Weight: 515.32 g/mol
• Exact Mass: 514.05
• IUPAC Name: 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1OC)C(=O)N(CC1(c3cc4nc(C)c(Br)cc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C22H19BrN4O6/c1-10-12(23)6-15-13(24-10)7-16(33-15)22(20(29)25-21(30)26-22)9-27-8-11-4-5-14(31-2)18(32-3)17(11)19(27)28/h4-7H,8-9H2,1-3H3,(H2,25,26,29,30)
• InChIKey: VWHZHDTYPTUVDV-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.32
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 75171834) is 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1OC)C(=O)N(CC1(c3cc4nc(C)c(Br)cc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is VWHZHDTYPTUVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O6/c1-10-12(23)6-15-13(24-10)7-16(33-15)22(20(29)25-21(30)26-22)9-27-8-11-4-5-14(31-2)18(32-3)17(11)19(27)28/h4-7H,8-9H2,1-3H3,(H2,25,26,29,30).

What are the key properties of 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 515.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-bromo-5-methylfuro[3,2-b]pyridin-2-yl)-5-[(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75171834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).