2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol

C15H11BrFN3O — CID 90122472

IUPAC2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol
SMILESCc1cc(Br)cc2ncnc(Nc3ccc(F)cc3O)c12
InChIInChI=1S/C15H11BrFN3O/c1-8-4-9(16)5-12-14(8)15(19-7-18-12)20-11-3-2-10(17)6-13(11)21/h2-7,21H,1H3,(H,18,19,20)
InChIKeyZBLRVZASBCXUGP-UHFFFAOYSA-N
MW348.18 g/mol
LogP4.29
Rot. Bonds2

About 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol

2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol (PubChem CID 90122472) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol.

Molecular Properties

Compound Name2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol
PubChem CID90122472
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol
SMILESCc1cc(Br)cc2ncnc(Nc3ccc(F)cc3O)c12
InChIInChI=1S/C15H11BrFN3O/c1-8-4-9(16)5-12-14(8)15(19-7-18-12)20-11-3-2-10(17)6-13(11)21/h2-7,21H,1H3,(H,18,19,20)
InChIKeyZBLRVZASBCXUGP-UHFFFAOYSA-N
XLogP4.29
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol?
The IUPAC name of 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol (CID 90122472) is 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol.
What is the SMILES notation for 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol?
The canonical SMILES for 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol is Cc1cc(Br)cc2ncnc(Nc3ccc(F)cc3O)c12.
What is the InChIKey of 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol?
The InChIKey is ZBLRVZASBCXUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c1-8-4-9(16)5-12-14(8)15(19-7-18-12)20-11-3-2-10(17)6-13(11)21/h2-7,21H,1H3,(H,18,19,20).
What are the key properties of 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol?
2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol has a molecular weight of 348.18 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-5-methylquinazolin-4-yl)amino]-5-fluorophenol is sourced from PubChem (CID 90122472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).