6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine

C21H15BrFN3O — CID 54064017

IUPAC6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESFc1cc(Nc2ncnc3ccc(Br)cc23)ccc1OCc1ccccc1
InChIInChI=1S/C21H15BrFN3O/c22-15-6-8-19-17(10-15)21(25-13-24-19)26-16-7-9-20(18(23)11-16)27-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,25,26)
InChIKeyMBRSQZXWJIQMHB-UHFFFAOYSA-N
MW424.27 g/mol
LogP5.85
Rot. Bonds5

About 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine

6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 54064017) has the molecular formula C21H15BrFN3O and a molecular weight of 424.27 g/mol. Its IUPAC name is 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID54064017
Molecular FormulaC21H15BrFN3O
Molecular Weight424.27 g/mol
Exact Mass423.04
IUPAC Name6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESFc1cc(Nc2ncnc3ccc(Br)cc23)ccc1OCc1ccccc1
InChIInChI=1S/C21H15BrFN3O/c22-15-6-8-19-17(10-15)21(25-13-24-19)26-16-7-9-20(18(23)11-16)27-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,25,26)
InChIKeyMBRSQZXWJIQMHB-UHFFFAOYSA-N
XLogP5.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.27
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Vandetanib
CID 3081361
N-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 1474852
4-(3-Bromoanilino)-6,7-diethoxyquinazoline
CID 2857
N-Desmethyl vandetanib
CID 5329048
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-{[(3R)-1-methylpiperidin-3-yl]methoxy}quinazolin-4-amine
CID 5329056
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine
CID 5328221
N-(3-bromophenyl)-6-methoxyquinazolin-4-amine
CID 5328043
6-methoxy-N-phenylquinazolin-4-amine
CID 5328186
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329046
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329051

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine (CID 54064017) is 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine is Fc1cc(Nc2ncnc3ccc(Br)cc23)ccc1OCc1ccccc1.
What is the InChIKey of 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is MBRSQZXWJIQMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN3O/c22-15-6-8-19-17(10-15)21(25-13-24-19)26-16-7-9-20(18(23)11-16)27-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,25,26).
What are the key properties of 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine?
6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 424.27 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-fluoro-4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 54064017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).