ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate

C19H16N4O6 — CID 4850916

IUPACethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C19H16N4O6/c1-2-29-19(26)12-3-5-13(6-4-12)21-17(24)10-22-11-20-16-8-7-14(23(27)28)9-15(16)18(22)25/h3-9,11H,2,10H2,1H3,(H,21,24)
InChIKeyWIKFIECSSFTWCZ-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.12
Rot. Bonds6

About ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate

ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate (PubChem CID 4850916) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
PubChem CID4850916
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Nameethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C19H16N4O6/c1-2-29-19(26)12-3-5-13(6-4-12)21-17(24)10-22-11-20-16-8-7-14(23(27)28)9-15(16)18(22)25/h3-9,11H,2,10H2,1H3,(H,21,24)
InChIKeyWIKFIECSSFTWCZ-UHFFFAOYSA-N
XLogP2.12
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
N,N-dimethyl-4-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 55308132
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-nitrophenyl)acetamide
CID 8536853
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227243
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478
ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 55465085
N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227348
2-(6-nitro-4-oxoquinazolin-3-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 51286316
butyl 4-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 26675736
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate (CID 4850916) is ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate?
The InChIKey is WIKFIECSSFTWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-2-29-19(26)12-3-5-13(6-4-12)21-17(24)10-22-11-20-16-8-7-14(23(27)28)9-15(16)18(22)25/h3-9,11H,2,10H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate has a molecular weight of 396.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 4850916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).