ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20N2O7S — CID 22109614

IUPACethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCS(=O)(=O)c2ccccc2)NC(=O)NC1
InChIInChI=1S/C17H20N2O7S/c1-2-25-16(21)13-10-18-17(22)19-14(13)11-26-15(20)8-9-27(23,24)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,18,19,22)
InChIKeyNTSODCIZASRDBX-UHFFFAOYSA-N
MW396.42 g/mol
LogP0.52
Rot. Bonds8

About ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 22109614) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID22109614
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Nameethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCS(=O)(=O)c2ccccc2)NC(=O)NC1
InChIInChI=1S/C17H20N2O7S/c1-2-25-16(21)13-10-18-17(22)19-14(13)11-26-15(20)8-9-27(23,24)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,18,19,22)
InChIKeyNTSODCIZASRDBX-UHFFFAOYSA-N
XLogP0.52
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27919236
ethyl 6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27922361
ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913806
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43063487
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-[[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27936027
ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33496326
ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27011370
ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27909818
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566
ethyl 2-oxo-6-[(2,3,4-trimethoxybenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27912503
ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573922

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 22109614) is ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCS(=O)(=O)c2ccccc2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NTSODCIZASRDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-2-25-16(21)13-10-18-17(22)19-14(13)11-26-15(20)8-9-27(23,24)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 22109614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).