N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine

C23H22ClFN6O4 — CID 118724342

About N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine (PubChem CID 118724342) has the molecular formula C23H22ClFN6O4 and a molecular weight of 500.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
• PubChem CID: 118724342
• Molecular Formula: C23H22ClFN6O4
• Molecular Weight: 500.92 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-]
• InChI: InChI=1S/C23H22ClFN6O4/c1-34-20-12-16-19(27-14-28-22(16)29-15-5-6-18(25)17(24)11-15)13-21(20)35-10-4-2-3-8-30-9-7-26-23(30)31(32)33/h5-7,9,11-14H,2-4,8,10H2,1H3,(H,27,28,29)
• InChIKey: KTFMGSFLXBDJDF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.92
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine (CID 118724342) is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-].

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?

The InChIKey is KTFMGSFLXBDJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O4/c1-34-20-12-16-19(27-14-28-22(16)29-15-5-6-18(25)17(24)11-15)13-21(20)35-10-4-2-3-8-30-9-7-26-23(30)31(32)33/h5-7,9,11-14H,2-4,8,10H2,1H3,(H,27,28,29).

What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?

N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine has a molecular weight of 500.92 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine is sourced from PubChem (CID 118724342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).