1-(4-(5-Bromopyrimidin-2-ylsulfanyl)phenyl)-3-(2-nitrobenzoyl)urea

HCID 11317469

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncc(Br)cn2)cc1
InChIKey: VGWNSNNCXCIKIF-UHFFFAOYSA-N
Molecular formula: C18H12BrN5O4S
Average molar mass: 474.3 g/mol

Overview

has antineoplastic activity; structure in first source

Names & identifiers

Preferred name: 1-(4-(5-Bromopyrimidin-2-ylsulfanyl)phenyl)-3-(2-nitrobenzoyl)urea
IUPAC: N-[[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]carbamoyl]-2-nitrobenzamide

Names & synonyms

1-[4-(5-bromopyrimidin-2-ylsulfanyl)phenyl]-3-(2-nitrobenzoyl)urea1-(4-(5-Bromopyrimidin-2-ylsulfanyl)phenyl)-3-(2-nitrobenzoyl)ureaBPS-NB-phenylureaRefChem:907329CHEMBL205487SCHEMBL2762230VGWNSNNCXCIKIF-UHFFFAOYSA-N1-[4-(5-bromopyrimidin-2-ylsulfanyl)-phenyl]-3-(2-nitrobenzoyl)ureaN-[[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]carbamoyl]-2-nitrobenzamide

Database identifiers

PubChem CID: 11317469
ChEMBL: CHEMBL205487

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 155 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 29
Formal charge: 0
Complexity: 591

Related reactions

6 records

New reaction record

HRID 318515As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 736329As productuspto-grants-2009_09

HRID 736330As reactantuspto-grants-2009_09

HRID 736331As reactantuspto-grants-2009_09

HRID 2326613As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

HRID 2329031As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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