[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C14H20N4O4S — CID 8902818

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC(C)C)n1
InChIInChI=1S/C14H20N4O4S/c1-8(2)15-13(21)18-11(19)6-22-12(20)7-23-14-16-9(3)5-10(4)17-14/h5,8H,6-7H2,1-4H3,(H2,15,18,19,21)
InChIKeyOFDYWTBHFJBLIK-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.96
Rot. Bonds6

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 8902818) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID8902818
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC(C)C)n1
InChIInChI=1S/C14H20N4O4S/c1-8(2)15-13(21)18-11(19)6-22-12(20)7-23-14-16-9(3)5-10(4)17-14/h5,8H,6-7H2,1-4H3,(H2,15,18,19,21)
InChIKeyOFDYWTBHFJBLIK-UHFFFAOYSA-N
XLogP0.96
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18228212
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352783
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18286949
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55398411
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46606399
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 4804141
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429916
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
CID 95615867
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)acetate
CID 2519882

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 8902818) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC(C)C)n1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is OFDYWTBHFJBLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-8(2)15-13(21)18-11(19)6-22-12(20)7-23-14-16-9(3)5-10(4)17-14/h5,8H,6-7H2,1-4H3,(H2,15,18,19,21).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 340.41 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 8902818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).