4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid

C25H20BrN3O5 — CID 124533595

About 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid

4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 124533595) has the molecular formula C25H20BrN3O5 and a molecular weight of 522.36 g/mol. Its IUPAC name is 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
• PubChem CID: 124533595
• Molecular Formula: C25H20BrN3O5
• Molecular Weight: 522.36 g/mol
• Exact Mass: 521.06
• IUPAC Name: 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1C
• InChI: InChI=1S/C25H20BrN3O5/c1-13-9-16(24(32)33)7-8-21(13)28-14(2)10-17(15(28)3)11-20-22(30)27-25(34)29(23(20)31)19-6-4-5-18(26)12-19/h4-12H,1-3H3,(H,32,33)(H,27,30,34)/b20-11+
• InChIKey: SQRANPJBBADBKG-RGVLZGJSSA-N
• XLogP: 4.53
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.36
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid (CID 124533595) is 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?

The canonical SMILES for 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1C.

What is the InChIKey of 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?

The InChIKey is SQRANPJBBADBKG-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H20BrN3O5/c1-13-9-16(24(32)33)7-8-21(13)28-14(2)10-17(15(28)3)11-20-22(30)27-25(34)29(23(20)31)19-6-4-5-18(26)12-19/h4-12H,1-3H3,(H,32,33)(H,27,30,34)/b20-11+.

What are the key properties of 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?

4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid has a molecular weight of 522.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 124533595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).