butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate

C21H20BrN3O4 — CID 26675736

IUPACbutyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-2-3-10-29-21(28)14-4-7-16(8-5-14)24-19(26)12-25-13-23-18-9-6-15(22)11-17(18)20(25)27/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,26)
InChIKeyFGHUIHCTBDJESX-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.75
Rot. Bonds7

About butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate

butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate (PubChem CID 26675736) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
PubChem CID26675736
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Namebutyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-2-3-10-29-21(28)14-4-7-16(8-5-14)24-19(26)12-25-13-23-18-9-6-15(22)11-17(18)20(25)27/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,26)
InChIKeyFGHUIHCTBDJESX-UHFFFAOYSA-N
XLogP3.75
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 44640327
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7488140
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 26675731
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7886626
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyethyl)acetamide
CID 7886604
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 3311632
N-(4-bromophenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 988636
butyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 18275977
2-(6-bromo-4-oxoquinazolin-3-yl)-N-tert-butylacetamide
CID 7886608
4-[[2-(6-iodo-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 5020316
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2S)-butan-2-yl]acetamide
CID 7488299

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate (CID 26675736) is butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate?
The InChIKey is FGHUIHCTBDJESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-2-3-10-29-21(28)14-4-7-16(8-5-14)24-19(26)12-25-13-23-18-9-6-15(22)11-17(18)20(25)27/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,26).
What are the key properties of butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate?
butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate has a molecular weight of 458.31 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 26675736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).