N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide

C21H18BrN5O6 — CID 137074960

About N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide

N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide (PubChem CID 137074960) has the molecular formula C21H18BrN5O6 and a molecular weight of 516.31 g/mol. Its IUPAC name is N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide
• PubChem CID: 137074960
• Molecular Formula: C21H18BrN5O6
• Molecular Weight: 516.31 g/mol
• Exact Mass: 515.04
• IUPAC Name: N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide
• SMILES: Cc1ccc(C(=O)NN=Cc2c(O)n(-c3ccc(Br)c(C)c3C)c(=O)[nH]c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H18BrN5O6/c1-10-4-5-13(8-17(10)27(32)33)18(28)25-23-9-14-19(29)24-21(31)26(20(14)30)16-7-6-15(22)11(2)12(16)3/h4-9,30H,1-3H3,(H,25,28)(H,24,29,31)
• InChIKey: WCVXPBDJPRXOKL-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.31
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide (CID 137074960) is N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NN=Cc2c(O)n(-c3ccc(Br)c(C)c3C)c(=O)[nH]c2=O)cc1[N+](=O)[O-].

What is the InChIKey of N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide?

The InChIKey is WCVXPBDJPRXOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O6/c1-10-4-5-13(8-17(10)27(32)33)18(28)25-23-9-14-19(29)24-21(31)26(20(14)30)16-7-6-15(22)11(2)12(16)3/h4-9,30H,1-3H3,(H,25,28)(H,24,29,31).

What are the key properties of N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide?

N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide has a molecular weight of 516.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 137074960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).