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

C17H23F2N3O3S — CID 8972814

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC1CCCC1
InChIInChI=1S/C17H23F2N3O3S/c1-10-13(11(2)21-17(20-10)26-16(18)19)7-8-15(24)25-9-14(23)22-12-5-3-4-6-12/h12,16H,3-9H2,1-2H3,(H,22,23)
InChIKeyFKMAQUNMEAOROQ-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.94
Rot. Bonds8

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

[2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8972814) has the molecular formula C17H23F2N3O3S and a molecular weight of 387.45 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8972814
Molecular FormulaC17H23F2N3O3S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC1CCCC1
InChIInChI=1S/C17H23F2N3O3S/c1-10-13(11(2)21-17(20-10)26-16(18)19)7-8-15(24)25-9-14(23)22-12-5-3-4-6-12/h12,16H,3-9H2,1-2H3,(H,22,23)
InChIKeyFKMAQUNMEAOROQ-UHFFFAOYSA-N
XLogP2.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.94
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
[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-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-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
[2-(Methylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972844

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8972814) is [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is Cc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is FKMAQUNMEAOROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3S/c1-10-13(11(2)21-17(20-10)26-16(18)19)7-8-15(24)25-9-14(23)22-12-5-3-4-6-12/h12,16H,3-9H2,1-2H3,(H,22,23).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
[2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 387.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8972814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).