ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O5S — CID 7788639

IUPACethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2cc(C)ccc2C)NC(=O)N[C@@H]1CC
InChIInChI=1S/C20H26N2O5S/c1-5-14-18(19(24)26-6-2)15(22-20(25)21-14)10-27-17(23)11-28-16-9-12(3)7-8-13(16)4/h7-9,14H,5-6,10-11H2,1-4H3,(H2,21,22,25)/t14-/m1/s1
InChIKeyIHTFBUGPAWAZAD-CQSZACIVSA-N
MW406.50 g/mol
LogP2.85
Rot. Bonds8

About ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7788639) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7788639
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nameethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2cc(C)ccc2C)NC(=O)N[C@@H]1CC
InChIInChI=1S/C20H26N2O5S/c1-5-14-18(19(24)26-6-2)15(22-20(25)21-14)10-27-17(23)11-28-16-9-12(3)7-8-13(16)4/h7-9,14H,5-6,10-11H2,1-4H3,(H2,21,22,25)/t14-/m1/s1
InChIKeyIHTFBUGPAWAZAD-CQSZACIVSA-N
XLogP2.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8855854
ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7972494
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8525253
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4S)-4-ethyl-6-[[2-(3-fluorophenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8590414
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl 4-ethyl-2-oxo-6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18206280
ethyl 6-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42893409
ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11919075
ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7132788
ethyl (4S)-6-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8579548

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7788639) is ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CSc2cc(C)ccc2C)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IHTFBUGPAWAZAD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-5-14-18(19(24)26-6-2)15(22-20(25)21-14)10-27-17(23)11-28-16-9-12(3)7-8-13(16)4/h7-9,14H,5-6,10-11H2,1-4H3,(H2,21,22,25)/t14-/m1/s1.
What are the key properties of ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7788639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).