ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate

C17H13N3O4 — CID 130408072

IUPACethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1
InChIInChI=1S/C17H13N3O4/c1-2-24-17(23)10-3-5-11(6-4-10)20-13-7-14(21)15-12(16(13)22)8-18-9-19-15/h3-9,20H,2H2,1H3
InChIKeyODPOFUHHHLLNHM-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.03
Rot. Bonds4

About ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate

ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate (PubChem CID 130408072) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate
PubChem CID130408072
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Nameethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1
InChIInChI=1S/C17H13N3O4/c1-2-24-17(23)10-3-5-11(6-4-10)20-13-7-14(21)15-12(16(13)22)8-18-9-19-15/h3-9,20H,2H2,1H3
InChIKeyODPOFUHHHLLNHM-UHFFFAOYSA-N
XLogP2.03
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate (CID 130408072) is ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate is CCOC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1.
What is the InChIKey of ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate?
The InChIKey is ODPOFUHHHLLNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-2-24-17(23)10-3-5-11(6-4-10)20-13-7-14(21)15-12(16(13)22)8-18-9-19-15/h3-9,20H,2H2,1H3.
What are the key properties of ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate?
ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate has a molecular weight of 323.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate is sourced from PubChem (CID 130408072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).