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

C19H21F2N3O3S — CID 8972791

IUPAC[2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C19H21F2N3O3S/c1-12-15(13(2)24-19(23-12)28-18(20)21)8-9-17(26)27-11-16(25)22-10-14-6-4-3-5-7-14/h3-7,18H,8-11H2,1-2H3,(H,22,25)
InChIKeyLWGCWFXZCBREFC-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.20
Rot. Bonds9

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

[2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8972791) has the molecular formula C19H21F2N3O3S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8972791
Molecular FormulaC19H21F2N3O3S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C19H21F2N3O3S/c1-12-15(13(2)24-19(23-12)28-18(20)21)8-9-17(26)27-11-16(25)22-10-14-6-4-3-5-7-14/h3-7,18H,8-11H2,1-2H3,(H,22,25)
InChIKeyLWGCWFXZCBREFC-UHFFFAOYSA-N
XLogP3.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8972791) is [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is Cc1nc(SC(F)F)nc(C)c1CCC(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is LWGCWFXZCBREFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3S/c1-12-15(13(2)24-19(23-12)28-18(20)21)8-9-17(26)27-11-16(25)22-10-14-6-4-3-5-7-14/h3-7,18H,8-11H2,1-2H3,(H,22,25).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
[2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 409.46 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8972791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).