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

C26H22BrN3O5 — CID 124533594

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

methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (PubChem CID 124533594) has the molecular formula C26H22BrN3O5 and a molecular weight of 536.38 g/mol. Its IUPAC name is methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
• PubChem CID: 124533594
• Molecular Formula: C26H22BrN3O5
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.07
• IUPAC Name: methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)c2C)c(C)c1
• InChI: InChI=1S/C26H22BrN3O5/c1-14-10-17(25(33)35-4)8-9-22(14)29-15(2)11-18(16(29)3)12-21-23(31)28-26(34)30(24(21)32)20-7-5-6-19(27)13-20/h5-13H,1-4H3,(H,28,31,34)/b21-12+
• InChIKey: NSPHMJLNUBPWTO-CIAFOILYSA-N
• XLogP: 4.62
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (CID 124533594) is methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.

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

The canonical SMILES for methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)c2C)c(C)c1.

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

The InChIKey is NSPHMJLNUBPWTO-CIAFOILYSA-N. The full InChI is InChI=1S/C26H22BrN3O5/c1-14-10-17(25(33)35-4)8-9-22(14)29-15(2)11-18(16(29)3)12-21-23(31)28-26(34)30(24(21)32)20-7-5-6-19(27)13-20/h5-13H,1-4H3,(H,28,31,34)/b21-12+.

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

methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate has a molecular weight of 536.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 124533594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).