[2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

C16H23F2N3O3S — CID 8972838

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C16H23F2N3O3S/c1-9-11(10(2)20-15(19-9)25-14(17)18)6-7-13(23)24-8-12(22)21-16(3,4)5/h14H,6-8H2,1-5H3,(H,21,22)
InChIKeyVUSZXNRBZRSLKP-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.80
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

[2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8972838) has the molecular formula C16H23F2N3O3S and a molecular weight of 375.44 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8972838
Molecular FormulaC16H23F2N3O3S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C16H23F2N3O3S/c1-9-11(10(2)20-15(19-9)25-14(17)18)6-7-13(23)24-8-12(22)21-16(3,4)5/h14H,6-8H2,1-5H3,(H,21,22)
InChIKeyVUSZXNRBZRSLKP-UHFFFAOYSA-N
XLogP2.80
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Carbamoylmethyl 3-[4,6-dimethyl-2-(methylsulfanyl)pyrimidin-5-yl]propanoate
CID 8529738
3-[2-(Difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 7129642
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8236108
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8236145
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8414248
[2-(3,4-Difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530195
[2-(2,4-Difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530230
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530282
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530474
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531611
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532767
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8858530

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8972838) is [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is Cc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is VUSZXNRBZRSLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O3S/c1-9-11(10(2)20-15(19-9)25-14(17)18)6-7-13(23)24-8-12(22)21-16(3,4)5/h14H,6-8H2,1-5H3,(H,21,22).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
[2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 375.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8972838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).