[2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

C15H21F2N3O3S — CID 8972828

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC(C)C
InChIInChI=1S/C15H21F2N3O3S/c1-8(2)18-12(21)7-23-13(22)6-5-11-9(3)19-15(20-10(11)4)24-14(16)17/h8,14H,5-7H2,1-4H3,(H,18,21)
InChIKeyUVLLCWJTAMWPRM-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.41
Rot. Bonds8

About [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

[2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8972828) has the molecular formula C15H21F2N3O3S and a molecular weight of 361.41 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8972828
Molecular FormulaC15H21F2N3O3S
Molecular Weight361.41 g/mol
Exact Mass361.13
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC(C)C
InChIInChI=1S/C15H21F2N3O3S/c1-8(2)18-12(21)7-23-13(22)6-5-11-9(3)19-15(20-10(11)4)24-14(16)17/h8,14H,5-7H2,1-4H3,(H,18,21)
InChIKeyUVLLCWJTAMWPRM-UHFFFAOYSA-N
XLogP2.41
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.41
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
[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-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531172
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532767
[2-[2-(2-Fluorophenyl)ethylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668002
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668011
[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-(2-Methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972837

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8972828) is [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is Cc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is UVLLCWJTAMWPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3S/c1-8(2)18-12(21)7-23-13(22)6-5-11-9(3)19-15(20-10(11)4)24-14(16)17/h8,14H,5-7H2,1-4H3,(H,18,21).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 361.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8972828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).