ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate

C19H28N4O5S — CID 8531548

IUPACethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)CCc2c(C)nc(SC)nc2C)CC1
InChIInChI=1S/C19H28N4O5S/c1-5-27-19(26)23-10-8-22(9-11-23)16(24)12-28-17(25)7-6-15-13(2)20-18(29-4)21-14(15)3/h5-12H2,1-4H3
InChIKeyHEVDCGBZOYRGTC-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.59
Rot. Bonds7

About ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate (PubChem CID 8531548) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate
PubChem CID8531548
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Nameethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)CCc2c(C)nc(SC)nc2C)CC1
InChIInChI=1S/C19H28N4O5S/c1-5-27-19(26)23-10-8-22(9-11-23)16(24)12-28-17(25)7-6-15-13(2)20-18(29-4)21-14(15)3/h5-12H2,1-4H3
InChIKeyHEVDCGBZOYRGTC-UHFFFAOYSA-N
XLogP1.59
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532380
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668001
[2-(cyclopentylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530453
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533966
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8667988
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 56544815
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530949
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate (CID 8531548) is ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)CCc2c(C)nc(SC)nc2C)CC1.
What is the InChIKey of ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate?
The InChIKey is HEVDCGBZOYRGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-5-27-19(26)23-10-8-22(9-11-23)16(24)12-28-17(25)7-6-15-13(2)20-18(29-4)21-14(15)3/h5-12H2,1-4H3.
What are the key properties of ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 8531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).