Benzoyleneurea scaffold was used in the synthesis of novel protein geranylgeranyltransferase-I inhibitors.It was used to study the mechanism of inactivation of chymotrypsin and other serine proteases by benzoxazinones.

Specifications

Synonyms

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid	488183626
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488183626
Canonical Smiles	C1=CC=C2C(=C1)C(=O)NC(=O)N2
IUPAC Name	1H-quinazoline-2,4-dione
InChIKey	SDQJTWBNWQABLE-UHFFFAOYSA-N
INCHI	1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
Isomeric SMILES	C1=CC=C2C(=C1)C(=O)NC(=O)N2
WGK Germany	2
RTECS	VA1390000
Molecular Weight	162.15
Beilstein	24(5)7,456
Reaxy-Rn	383776
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383776&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

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🔬 Specification Sheet

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazanaphthalenes
    - Subclass Benzodiazines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Not available
Direct Parent	Quinazolines
Alternative Parents	Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinazoline - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE4B Tclin Phosphodiesterase 4B (2748 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE7A Tclin Phosphodiesterase 7A (1104 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

8 results found

Lot Number	Certificate Type	Date	Item
I1704076	Certificate of Analysis	Apr 09, 2025	B152549
E2406262	Certificate of Analysis	Mar 26, 2024	B152549
D2318091	Certificate of Analysis	Feb 17, 2023	B152549
D2318092	Certificate of Analysis	Feb 17, 2023	B152549
D2318094	Certificate of Analysis	Feb 17, 2023	B152549
D2318100	Certificate of Analysis	Feb 17, 2023	B152549
D2318106	Certificate of Analysis	Feb 17, 2023	B152549
D2318338	Certificate of Analysis	Feb 17, 2023	B152549

Chemical and Physical Properties

Solubility	Soluble in water;ammonium hydroxide: soluble 10 mg/mL DMF: soluble alcohols: slightly soluble
Melt Point(°C)	354°C(lit.)
Molecular Weight	162.150 g/mol
XLogP3	0.800
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	162.043 Da
Monoisotopic Mass	162.043 Da
Topological Polar Surface Area	58.200 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	227.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Documents & Articles

Quinazoline (Quinazoline, 1,3-Diazanaphthalene) Research Selection Guide: Structural Features, Application Scenarios, and Key Reagent Navigation (Tables 1–4)

Categories: Technical articles

Tags:

Nitrogen-containing heterocycles Quinazoline

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Benzoyleneurea - ≥98%(HPLC) , CAS No.86-96-4

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Quality documents

Literature proof

Overview