methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate

C18H14BrN3O4 — CID 55321531

IUPACmethyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ncnc3ccc(Br)cc23)c1
InChIInChI=1S/C18H14BrN3O4/c1-25-18(24)11-3-2-4-13(7-11)22-16(23)9-26-17-14-8-12(19)5-6-15(14)20-10-21-17/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyYYWOHKWKFIXUMG-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate

methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate (PubChem CID 55321531) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate
PubChem CID55321531
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Namemethyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ncnc3ccc(Br)cc23)c1
InChIInChI=1S/C18H14BrN3O4/c1-25-18(24)11-3-2-4-13(7-11)22-16(23)9-26-17-14-8-12(19)5-6-15(14)20-10-21-17/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyYYWOHKWKFIXUMG-UHFFFAOYSA-N
XLogP3.20
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-bromoquinazolin-4-yl)oxy-N-(3,4-dimethylphenyl)acetamide
CID 4792649
2-(6-bromoquinazolin-4-yl)oxy-N-(2,3-dimethylphenyl)acetamide
CID 2576960
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
2-(6-bromoquinazolin-4-yl)oxy-N-[(2S)-butan-2-yl]acetamide
CID 7993762
N-(4-bromo-3-methylphenyl)-2-quinazolin-4-yloxyacetamide
CID 2706655
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
N-(3,5-dimethoxyphenyl)-2-quinazolin-4-yloxyacetamide
CID 2375476
methyl 3-[(2-quinolin-6-yloxyacetyl)amino]benzoate
CID 112978710
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate (CID 55321531) is methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2ncnc3ccc(Br)cc23)c1.
What is the InChIKey of methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate?
The InChIKey is YYWOHKWKFIXUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c1-25-18(24)11-3-2-4-13(7-11)22-16(23)9-26-17-14-8-12(19)5-6-15(14)20-10-21-17/h2-8,10H,9H2,1H3,(H,22,23).
What are the key properties of methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate?
methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate has a molecular weight of 416.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]amino]benzoate is sourced from PubChem (CID 55321531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).