tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate

C19H23N3O5S — CID 5044067

IUPACtert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate
SMILESCOc1cc(OC)nc(Sc2ccccc2C=NOCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H23N3O5S/c1-19(2,3)27-17(23)12-26-20-11-13-8-6-7-9-14(13)28-18-21-15(24-4)10-16(22-18)25-5/h6-11H,12H2,1-5H3
InChIKeyIHTZJHCDEAZYNE-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.34
Rot. Bonds8

About tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate

tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate (PubChem CID 5044067) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate
PubChem CID5044067
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Nametert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate
SMILESCOc1cc(OC)nc(Sc2ccccc2C=NOCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H23N3O5S/c1-19(2,3)27-17(23)12-26-20-11-13-8-6-7-9-14(13)28-18-21-15(24-4)10-16(22-18)25-5/h6-11H,12H2,1-5H3
InChIKeyIHTZJHCDEAZYNE-UHFFFAOYSA-N
XLogP3.34
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate?
The IUPAC name of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate (CID 5044067) is tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate?
The canonical SMILES for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate is COc1cc(OC)nc(Sc2ccccc2C=NOCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate?
The InChIKey is IHTZJHCDEAZYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-19(2,3)27-17(23)12-26-20-11-13-8-6-7-9-14(13)28-18-21-15(24-4)10-16(22-18)25-5/h6-11H,12H2,1-5H3.
What are the key properties of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate?
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate has a molecular weight of 405.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate is sourced from PubChem (CID 5044067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).