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

C16H11N3O4 — CID 130408043

IUPACmethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1
InChIInChI=1S/C16H11N3O4/c1-23-16(22)9-2-4-10(5-3-9)19-12-6-13(20)14-11(15(12)21)7-17-8-18-14/h2-8,19H,1H3
InChIKeyBBLVJTYEEXESGJ-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.64
Rot. Bonds3

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

methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate (PubChem CID 130408043) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate
PubChem CID130408043
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Namemethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1
InChIInChI=1S/C16H11N3O4/c1-23-16(22)9-2-4-10(5-3-9)19-12-6-13(20)14-11(15(12)21)7-17-8-18-14/h2-8,19H,1H3
InChIKeyBBLVJTYEEXESGJ-UHFFFAOYSA-N
XLogP1.64
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate?
The IUPAC name of methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate (CID 130408043) is methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate is COC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1.
What is the InChIKey of methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate?
The InChIKey is BBLVJTYEEXESGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c1-23-16(22)9-2-4-10(5-3-9)19-12-6-13(20)14-11(15(12)21)7-17-8-18-14/h2-8,19H,1H3.
What are the key properties of methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate?
methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate has a molecular weight of 309.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate is sourced from PubChem (CID 130408043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).