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

C15H21F2N3O4S — CID 8972837

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCOCCNC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C
InChIInChI=1S/C15H21F2N3O4S/c1-9-11(10(2)20-15(19-9)25-14(16)17)4-5-13(22)24-8-12(21)18-6-7-23-3/h14H,4-8H2,1-3H3,(H,18,21)
InChIKeyNTMNSWDKHMFYGP-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.65
Rot. Bonds10

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

[2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8972837) has the molecular formula C15H21F2N3O4S and a molecular weight of 377.41 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8972837
Molecular FormulaC15H21F2N3O4S
Molecular Weight377.41 g/mol
Exact Mass377.12
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCOCCNC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C
InChIInChI=1S/C15H21F2N3O4S/c1-9-11(10(2)20-15(19-9)25-14(16)17)4-5-13(22)24-8-12(21)18-6-7-23-3/h14H,4-8H2,1-3H3,(H,18,21)
InChIKeyNTMNSWDKHMFYGP-UHFFFAOYSA-N
XLogP1.65
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-Oxo-2-(propan-2-ylamino)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972828

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8972837) is [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is COCCNC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is NTMNSWDKHMFYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4S/c1-9-11(10(2)20-15(19-9)25-14(16)17)4-5-13(22)24-8-12(21)18-6-7-23-3/h14H,4-8H2,1-3H3,(H,18,21).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 377.41 g/mol, XLogP of 1.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8972837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).