N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide

C₁₄H₁₃BrN₄O₃ — CID 58046576

About N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide

N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide (PubChem CID 58046576) has the molecular formula C₁₄H₁₃BrN₄O₃ and a molecular weight of 365.19 g/mol. Its IUPAC name is N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide
• PubChem CID: 58046576
• Molecular Formula: C₁₄H₁₃BrN₄O₃
• Molecular Weight: 365.19 g/mol
• Exact Mass: 364.02
• IUPAC Name: N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C14H13BrN4O3/c1-8(2)14(20)18-12-10(13-16-4-3-5-17-13)6-9(15)7-11(12)19(21)22/h3-8H,1-2H3,(H,18,20)
• InChIKey: OVSXRVROOJCHQE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.19
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide?

The IUPAC name of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide (CID 58046576) is N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide.

What is the SMILES notation for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide?

The canonical SMILES for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide is CC(C)C(=O)Nc1c(-c2ncccn2)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide?

The InChIKey is OVSXRVROOJCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3/c1-8(2)14(20)18-12-10(13-16-4-3-5-17-13)6-9(15)7-11(12)19(21)22/h3-8H,1-2H3,(H,18,20).

What are the key properties of N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide?

N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide has a molecular weight of 365.19 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide is sourced from PubChem (CID 58046576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58046576 — identifiers, structure, computed properties (public domain)

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