N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide

C24H20N6O4 — CID 177190735

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 177190735) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide
• PubChem CID: 177190735
• Molecular Formula: C24H20N6O4
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.15
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C24H20N6O4/c1-16-8-9-18(27-23(31)15-34-22-7-3-2-6-21(22)30(32)33)13-20(16)29-24-26-12-10-19(28-24)17-5-4-11-25-14-17/h2-14H,15H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: OAFFJVQZQOFYJF-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 132.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide?

The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide (CID 177190735) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide.

What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide?

The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide is Cc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide?

The InChIKey is OAFFJVQZQOFYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-16-8-9-18(27-23(31)15-34-22-7-3-2-6-21(22)30(32)33)13-20(16)29-24-26-12-10-19(28-24)17-5-4-11-25-14-17/h2-14H,15H2,1H3,(H,27,31)(H,26,28,29).

What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide?

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 456.46 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 177190735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).