N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide

C25H21N5O4 — CID 108797191

About N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide

N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide (PubChem CID 108797191) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
• PubChem CID: 108797191
• Molecular Formula: C25H21N5O4
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.16
• IUPAC Name: N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(Nc2cc(-c3ccccc3)nc(C)n2)c1
• InChI: InChI=1S/C25H21N5O4/c1-16-26-22(17-7-4-3-5-8-17)15-24(27-16)28-19-10-6-9-18(13-19)25(31)29-21-12-11-20(30(32)33)14-23(21)34-2/h3-15H,1-2H3,(H,29,31)(H,26,27,28)
• InChIKey: MIDGFCZDDMOMQS-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?

The IUPAC name of N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide (CID 108797191) is N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?

The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(Nc2cc(-c3ccccc3)nc(C)n2)c1.

What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?

The InChIKey is MIDGFCZDDMOMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-16-26-22(17-7-4-3-5-8-17)15-24(27-16)28-19-10-6-9-18(13-19)25(31)29-21-12-11-20(30(32)33)14-23(21)34-2/h3-15H,1-2H3,(H,29,31)(H,26,27,28).

What are the key properties of N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?

N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide has a molecular weight of 455.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-4-nitrophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 108797191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).