[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate

C21H13BrFN3O2 — CID 23883890

IUPAC[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1cccc(Nc2ncnc3ccc(Br)cc23)c1)c1ccc(F)cc1
InChIInChI=1S/C21H13BrFN3O2/c22-14-6-9-19-18(10-14)20(25-12-24-19)26-16-2-1-3-17(11-16)28-21(27)13-4-7-15(23)8-5-13/h1-12H,(H,24,25,26)
InChIKeyWTLSZWLNWUAWCR-UHFFFAOYSA-N
MW438.26 g/mol
LogP5.49
Rot. Bonds4

About [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate

[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate (PubChem CID 23883890) has the molecular formula C21H13BrFN3O2 and a molecular weight of 438.26 g/mol. Its IUPAC name is [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate
PubChem CID23883890
Molecular FormulaC21H13BrFN3O2
Molecular Weight438.26 g/mol
Exact Mass437.02
IUPAC Name[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1cccc(Nc2ncnc3ccc(Br)cc23)c1)c1ccc(F)cc1
InChIInChI=1S/C21H13BrFN3O2/c22-14-6-9-19-18(10-14)20(25-12-24-19)26-16-2-1-3-17(11-16)28-21(27)13-4-7-15(23)8-5-13/h1-12H,(H,24,25,26)
InChIKeyWTLSZWLNWUAWCR-UHFFFAOYSA-N
XLogP5.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.26
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
CID 67583918
1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 702723
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
6-bromo-N-(3-chlorophenyl)quinazolin-4-amine
CID 720635
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
CID 169450910
(4-anilinoquinazolin-6-yl) thiophene-3-carboxylate
CID 91472206
methyl 2-[3-[(6-fluoroquinazolin-4-yl)amino]phenyl]acetate
CID 133443561
[3-[(4-fluorobenzoyl)amino]phenyl] 4-fluorobenzoate
CID 3409068
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809

Frequently Asked Questions

What is the IUPAC name of [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate?
The IUPAC name of [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate (CID 23883890) is [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate?
The canonical SMILES for [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate is O=C(Oc1cccc(Nc2ncnc3ccc(Br)cc23)c1)c1ccc(F)cc1.
What is the InChIKey of [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate?
The InChIKey is WTLSZWLNWUAWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrFN3O2/c22-14-6-9-19-18(10-14)20(25-12-24-19)26-16-2-1-3-17(11-16)28-21(27)13-4-7-15(23)8-5-13/h1-12H,(H,24,25,26).
What are the key properties of [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate?
[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate has a molecular weight of 438.26 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 23883890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).