5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H15BrN4O4 — CID 168540038

IUPAC5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3nc(-c4cncc(Br)c4)[nH]c3c2)C(=O)O1
InChIInChI=1S/C19H15BrN4O4/c1-19(2)27-17(25)13(18(26)28-19)9-22-12-3-4-14-15(6-12)24-16(23-14)10-5-11(20)8-21-7-10/h3-9,22H,1-2H3,(H,23,24)
InChIKeyGRLYDYFZYFQXHZ-UHFFFAOYSA-N
MW443.26 g/mol
LogP3.52
Rot. Bonds3

About 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540038) has the molecular formula C19H15BrN4O4 and a molecular weight of 443.26 g/mol. Its IUPAC name is 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540038
Molecular FormulaC19H15BrN4O4
Molecular Weight443.26 g/mol
Exact Mass442.03
IUPAC Name5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3nc(-c4cncc(Br)c4)[nH]c3c2)C(=O)O1
InChIInChI=1S/C19H15BrN4O4/c1-19(2)27-17(25)13(18(26)28-19)9-22-12-3-4-14-15(6-12)24-16(23-14)10-5-11(20)8-21-7-10/h3-9,22H,1-2H3,(H,23,24)
InChIKeyGRLYDYFZYFQXHZ-UHFFFAOYSA-N
XLogP3.52
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate
CID 168567808
5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537735
2-(5-bromo-3-pyridinyl)-6-methylsulfonyl-1H-benzimidazole
CID 62069162
2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
CID 168537694
5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537776
2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537768
2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540428
2,2-dimethyl-5-[[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539982
5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4616431
5-[(4-cyclopropylsulfonylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540429
2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537447
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540038) is 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3nc(-c4cncc(Br)c4)[nH]c3c2)C(=O)O1.
What is the InChIKey of 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GRLYDYFZYFQXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O4/c1-19(2)27-17(25)13(18(26)28-19)9-22-12-3-4-14-15(6-12)24-16(23-14)10-5-11(20)8-21-7-10/h3-9,22H,1-2H3,(H,23,24).
What are the key properties of 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 443.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).