[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C15H22N4O4S — CID 18228212

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC(C)(C)C)n1
InChIInChI=1S/C15H22N4O4S/c1-9-6-10(2)17-14(16-9)24-8-12(21)23-7-11(20)18-13(22)19-15(3,4)5/h6H,7-8H2,1-5H3,(H2,18,19,20,22)
InChIKeyNCSDPWLOACWDRQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.35
Rot. Bonds5

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 18228212) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID18228212
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC(C)(C)C)n1
InChIInChI=1S/C15H22N4O4S/c1-9-6-10(2)17-14(16-9)24-8-12(21)23-7-11(20)18-13(22)19-15(3,4)5/h6H,7-8H2,1-5H3,(H2,18,19,20,22)
InChIKeyNCSDPWLOACWDRQ-UHFFFAOYSA-N
XLogP1.35
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8902818
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18286949
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-tert-butylacetamide
CID 47110965
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55398411
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 4804141
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 46554866
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2565014
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139479
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55304079

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 18228212) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC(C)(C)C)n1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is NCSDPWLOACWDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-9-6-10(2)17-14(16-9)24-8-12(21)23-7-11(20)18-13(22)19-15(3,4)5/h6H,7-8H2,1-5H3,(H2,18,19,20,22).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 354.43 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 18228212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).