5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H14BrN3O4S — CID 168537304

IUPAC5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2Sc2ncc(Br)cn2)C(=O)O1
InChIInChI=1S/C17H14BrN3O4S/c1-17(2)24-14(22)11(15(23)25-17)9-19-12-5-3-4-6-13(12)26-16-20-7-10(18)8-21-16/h3-9,19H,1-2H3
InChIKeyRLYITRMZNVCRJH-UHFFFAOYSA-N
MW436.29 g/mol
LogP3.52
Rot. Bonds4

About 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537304) has the molecular formula C17H14BrN3O4S and a molecular weight of 436.29 g/mol. Its IUPAC name is 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537304
Molecular FormulaC17H14BrN3O4S
Molecular Weight436.29 g/mol
Exact Mass434.99
IUPAC Name5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccccc2Sc2ncc(Br)cn2)C(=O)O1
InChIInChI=1S/C17H14BrN3O4S/c1-17(2)24-14(22)11(15(23)25-17)9-19-12-5-3-4-6-13(12)26-16-20-7-10(18)8-21-16/h3-9,19H,1-2H3
InChIKeyRLYITRMZNVCRJH-UHFFFAOYSA-N
XLogP3.52
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537541
5-[[(2-bromo-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 171752529
5-[[(5-bromo-4-fluoro-2-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 118616973
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
2,2-dimethyl-5-[[2-(1,3-oxazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537289
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536968
5-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537225
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
CID 168538645

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537304) is 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccccc2Sc2ncc(Br)cn2)C(=O)O1.
What is the InChIKey of 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RLYITRMZNVCRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4S/c1-17(2)24-14(22)11(15(23)25-17)9-19-12-5-3-4-6-13(12)26-16-20-7-10(18)8-21-16/h3-9,19H,1-2H3.
What are the key properties of 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 436.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5-bromopyrimidin-2-yl)sulfanylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).