2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine

C₁₅H₁₀Cl₃N₃O — CID 140501524

About 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine

2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine (PubChem CID 140501524) has the molecular formula C₁₅H₁₀Cl₃N₃O and a molecular weight of 354.62 g/mol. Its IUPAC name is 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine
• PubChem CID: 140501524
• Molecular Formula: C₁₅H₁₀Cl₃N₃O
• Molecular Weight: 354.62 g/mol
• Exact Mass: 352.99
• IUPAC Name: 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine
• SMILES: COc1nc(Nc2cc(Cl)c(Cl)c(Cl)c2)c2ccccc2n1
• InChI: InChI=1S/C15H10Cl3N3O/c1-22-15-20-12-5-3-2-4-9(12)14(21-15)19-8-6-10(16)13(18)11(17)7-8/h2-7H,1H3,(H,19,20,21)
• InChIKey: UNYMLASVQNLGMZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine?

The IUPAC name of 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine (CID 140501524) is 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine.

What is the SMILES notation for 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine?

The canonical SMILES for 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine is COc1nc(Nc2cc(Cl)c(Cl)c(Cl)c2)c2ccccc2n1.

What is the InChIKey of 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine?

The InChIKey is UNYMLASVQNLGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3O/c1-22-15-20-12-5-3-2-4-9(12)14(21-15)19-8-6-10(16)13(18)11(17)7-8/h2-7H,1H3,(H,19,20,21).

What are the key properties of 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine?

2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine has a molecular weight of 354.62 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-(3,4,5-trichlorophenyl)quinazolin-4-amine is sourced from PubChem (CID 140501524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140501524 — identifiers, structure, computed properties (public domain)

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