4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine

C21H17ClFN5O — CID 141177104

About 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine

4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine (PubChem CID 141177104) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine.

Molecular Properties

• Compound Name: 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine
• PubChem CID: 141177104
• Molecular Formula: C21H17ClFN5O
• Molecular Weight: 409.85 g/mol
• Exact Mass: 409.11
• IUPAC Name: 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine
• SMILES: Nc1ccc2ncnc(NNc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C21H17ClFN5O/c22-18-10-16(5-7-20(18)29-11-13-2-1-3-14(23)8-13)27-28-21-17-9-15(24)4-6-19(17)25-12-26-21/h1-10,12,27H,11,24H2,(H,25,26,28)
• InChIKey: MMCVMHCXRVGMQA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.85
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine?

The IUPAC name of 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine (CID 141177104) is 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine.

What is the SMILES notation for 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine?

The canonical SMILES for 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine is Nc1ccc2ncnc(NNc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine?

The InChIKey is MMCVMHCXRVGMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c22-18-10-16(5-7-20(18)29-11-13-2-1-3-14(23)8-13)27-28-21-17-9-15(24)4-6-19(17)25-12-26-21/h1-10,12,27H,11,24H2,(H,25,26,28).

What are the key properties of 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine?

4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine has a molecular weight of 409.85 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine is sourced from PubChem (CID 141177104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).