Summary

IMPPAT Phytochemical identifier: IMPHY006470

Phytochemical name: Benzoyleneurea

Synonymous chemical names:
2,4(1h,3h)-quinazolinedione, benzoyleneurea

External chemical identifiers:
CID:64048, ChEMBL:CHEMBL421646, ZINC:ZINC000000150158, FDASRS:18K00A531C, SureChEMBL:SCHEMBL37945, MolPort-001-790-641

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Chemical structure information

SMILES:
O=c1[nH]c2ccccc2c(=O)[nH]1

InChI:
InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)

InChIKey:
SDQJTWBNWQABLE-UHFFFAOYSA-N

DeepSMILES:
O=c[nH]cccccc6c=O)[nH]%10

Functional groups:
c=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c(=O)c2ccccc2[nH]1

Scaffold Graph/Node level:
OC1NC(O)C2CCCCC2N1

Scaffold Graph level:
CC1CC(C)C2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: -0.791

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Chemical structure download