N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide

C22H23BrF2N6O4 — CID 69101264

About N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide

N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide (PubChem CID 69101264) has the molecular formula C22H23BrF2N6O4 and a molecular weight of 553.36 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide
• PubChem CID: 69101264
• Molecular Formula: C22H23BrF2N6O4
• Molecular Weight: 553.36 g/mol
• Exact Mass: 552.09
• IUPAC Name: N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide
• SMILES: CN(C)CCCC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)c(F)c3F)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H23BrF2N6O4/c1-30(2)8-3-4-19(32)26-7-9-35-18-11-16-13(10-17(18)31(33)34)22(28-12-27-16)29-15-6-5-14(23)20(24)21(15)25/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,28,29)
• InChIKey: FUZXGDMUCWDVEX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.36
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide (CID 69101264) is N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)c(F)c3F)c2cc1[N+](=O)[O-].

What is the InChIKey of N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide?

The InChIKey is FUZXGDMUCWDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N6O4/c1-30(2)8-3-4-19(32)26-7-9-35-18-11-16-13(10-17(18)31(33)34)22(28-12-27-16)29-15-6-5-14(23)20(24)21(15)25/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,28,29).

What are the key properties of N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide?

N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide has a molecular weight of 553.36 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 69101264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).