2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate

C19H17Cl2FN4O7S — CID 86618842

About 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate

2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate (PubChem CID 86618842) has the molecular formula C19H17Cl2FN4O7S and a molecular weight of 535.34 g/mol. Its IUPAC name is 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate
• PubChem CID: 86618842
• Molecular Formula: C19H17Cl2FN4O7S
• Molecular Weight: 535.34 g/mol
• Exact Mass: 534.02
• IUPAC Name: 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCOCCOc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H17Cl2FN4O7S/c1-34(29,30)33-5-3-31-2-4-32-18-9-15-11(6-17(18)26(27)28)19(24-10-23-15)25-16-8-13(21)12(20)7-14(16)22/h6-10H,2-5H2,1H3,(H,23,24,25)
• InChIKey: GIGWGBOPWYHLDA-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 142.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.34
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate?

The IUPAC name of 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate (CID 86618842) is 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate?

The canonical SMILES for 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1[N+](=O)[O-].

What is the InChIKey of 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate?

The InChIKey is GIGWGBOPWYHLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O7S/c1-34(29,30)33-5-3-31-2-4-32-18-9-15-11(6-17(18)26(27)28)19(24-10-23-15)25-16-8-13(21)12(20)7-14(16)22/h6-10H,2-5H2,1H3,(H,23,24,25).

What are the key properties of 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate?

2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate has a molecular weight of 535.34 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate is sourced from PubChem (CID 86618842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).