5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C22H19BrN4O6 — CID 4970517

About 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 4970517) has the molecular formula C22H19BrN4O6 and a molecular weight of 515.32 g/mol. Its IUPAC name is 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
• PubChem CID: 4970517
• Molecular Formula: C22H19BrN4O6
• Molecular Weight: 515.32 g/mol
• Exact Mass: 514.05
• IUPAC Name: 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(OC)c(-n2cc3c(c2-c2cc([N+](=O)[O-])ccc2Br)c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C22H19BrN4O6/c1-24-17-11-26(16-10-13(32-3)6-8-18(16)33-4)20(19(17)21(28)25(2)22(24)29)14-9-12(27(30)31)5-7-15(14)23/h5-11H,1-4H3
• InChIKey: XJCJKPYDERCSDV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 110.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.32
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 4970517) is 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(OC)c(-n2cc3c(c2-c2cc([N+](=O)[O-])ccc2Br)c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?

The InChIKey is XJCJKPYDERCSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O6/c1-24-17-11-26(16-10-13(32-3)6-8-18(16)33-4)20(19(17)21(28)25(2)22(24)29)14-9-12(27(30)31)5-7-15(14)23/h5-11H,1-4H3.

What are the key properties of 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?

5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 515.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-bromo-5-nitrophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4970517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).