N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide

C16H17BrN4O2S — CID 6272289

IUPACN-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide
SMILESCCSc1nc(C)cc(OCC(=O)N/N=C\c2ccc(Br)cc2)n1
InChIInChI=1S/C16H17BrN4O2S/c1-3-24-16-19-11(2)8-15(20-16)23-10-14(22)21-18-9-12-4-6-13(17)7-5-12/h4-9H,3,10H2,1-2H3,(H,21,22)/b18-9-
InChIKeyWHZQWARYQLMLNQ-NVMNQCDNSA-N
MW409.31 g/mol
LogP3.19
Rot. Bonds7

About N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide

N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide (PubChem CID 6272289) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide
PubChem CID6272289
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC NameN-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide
SMILESCCSc1nc(C)cc(OCC(=O)N/N=C\c2ccc(Br)cc2)n1
InChIInChI=1S/C16H17BrN4O2S/c1-3-24-16-19-11(2)8-15(20-16)23-10-14(22)21-18-9-12-4-6-13(17)7-5-12/h4-9H,3,10H2,1-2H3,(H,21,22)/b18-9-
InChIKeyWHZQWARYQLMLNQ-NVMNQCDNSA-N
XLogP3.19
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-bromophenyl)methylideneamino]-2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide
CID 5457690
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
CID 135607054
N-[(3-bromophenyl)methylideneamino]-2-[2-(dimethylamino)-6-methylpyrimidin-4-yl]oxyacetamide
CID 4161849
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 6308194
2-(4-bromophenoxy)-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 6043296
N-[(4-bromophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 3610097
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126235669
N-[(E)-(4-bromophenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 19182261
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866780

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide?
The IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide (CID 6272289) is N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide.
What is the SMILES notation for N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide?
The canonical SMILES for N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide is CCSc1nc(C)cc(OCC(=O)N/N=C\c2ccc(Br)cc2)n1.
What is the InChIKey of N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide?
The InChIKey is WHZQWARYQLMLNQ-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-3-24-16-19-11(2)8-15(20-16)23-10-14(22)21-18-9-12-4-6-13(17)7-5-12/h4-9H,3,10H2,1-2H3,(H,21,22)/b18-9-.
What are the key properties of N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide?
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide has a molecular weight of 409.31 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxyacetamide is sourced from PubChem (CID 6272289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).