dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate

C18H15BrN4O4 — CID 168567808

IUPACdimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nc(-c3cncc(Br)c3)[nH]c2c1)C(=O)OC
InChIInChI=1S/C18H15BrN4O4/c1-26-16(24)7-15(18(25)27-2)21-12-3-4-13-14(6-12)23-17(22-13)10-5-11(19)9-20-8-10/h3-9,21H,1-2H3,(H,22,23)/b15-7+
InChIKeyUMHXLCJIOHHPPR-VIZOYTHASA-N
MW431.25 g/mol
LogP3.03
Rot. Bonds5

About dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate

dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate (PubChem CID 168567808) has the molecular formula C18H15BrN4O4 and a molecular weight of 431.25 g/mol. Its IUPAC name is dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate
PubChem CID168567808
Molecular FormulaC18H15BrN4O4
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Namedimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nc(-c3cncc(Br)c3)[nH]c2c1)C(=O)OC
InChIInChI=1S/C18H15BrN4O4/c1-26-16(24)7-15(18(25)27-2)21-12-3-4-13-14(6-12)23-17(22-13)10-5-11(19)9-20-8-10/h3-9,21H,1-2H3,(H,22,23)/b15-7+
InChIKeyUMHXLCJIOHHPPR-VIZOYTHASA-N
XLogP3.03
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568283
dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568180
5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540038
2-(5-bromo-3-pyridinyl)-6-methylsulfonyl-1H-benzimidazole
CID 62069162
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
N-[2-(3,5-diacetamidophenyl)-3H-benzimidazol-5-yl]acetamide
CID 1136428
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
CID 3153966
dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate
CID 168568951
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate (CID 168567808) is dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2nc(-c3cncc(Br)c3)[nH]c2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate?
The InChIKey is UMHXLCJIOHHPPR-VIZOYTHASA-N. The full InChI is InChI=1S/C18H15BrN4O4/c1-26-16(24)7-15(18(25)27-2)21-12-3-4-13-14(6-12)23-17(22-13)10-5-11(19)9-20-8-10/h3-9,21H,1-2H3,(H,22,23)/b15-7+.
What are the key properties of dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate?
dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate has a molecular weight of 431.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate is sourced from PubChem (CID 168567808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).