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

C13H17F2N3O3S — CID 8972844

IUPAC[2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCNC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C
InChIInChI=1S/C13H17F2N3O3S/c1-7-9(4-5-11(20)21-6-10(19)16-3)8(2)18-13(17-7)22-12(14)15/h12H,4-6H2,1-3H3,(H,16,19)
InChIKeyMBPKRRVATFQALL-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.63
Rot. Bonds7

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

[2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8972844) has the molecular formula C13H17F2N3O3S and a molecular weight of 333.36 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8972844
Molecular FormulaC13H17F2N3O3S
Molecular Weight333.36 g/mol
Exact Mass333.10
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCNC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C
InChIInChI=1S/C13H17F2N3O3S/c1-7-9(4-5-11(20)21-6-10(19)16-3)8(2)18-13(17-7)22-12(14)15/h12H,4-6H2,1-3H3,(H,16,19)
InChIKeyMBPKRRVATFQALL-UHFFFAOYSA-N
XLogP1.63
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.63
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
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8414248
[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
[2-(Benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972791
[2-(Cyclopropylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972810
[2-(Cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972814
[2-Oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972828
[2-(2-Methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972837
[2-(Tert-butylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972838

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8972844) is [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is CNC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is MBPKRRVATFQALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3S/c1-7-9(4-5-11(20)21-6-10(19)16-3)8(2)18-13(17-7)22-12(14)15/h12H,4-6H2,1-3H3,(H,16,19).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
[2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 333.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8972844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).