ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23FN2O5S — CID 7972494

IUPACethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCSc2ccc(F)cc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H23FN2O5S/c1-3-14-17(18(24)26-4-2)15(22-19(25)21-14)11-27-16(23)9-10-28-13-7-5-12(20)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3,(H2,21,22,25)/t14-/m1/s1
InChIKeyTXTUNXSAQIOSDB-CQSZACIVSA-N
MW410.47 g/mol
LogP2.76
Rot. Bonds9

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

ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7972494) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7972494
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Nameethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCSc2ccc(F)cc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H23FN2O5S/c1-3-14-17(18(24)26-4-2)15(22-19(25)21-14)11-27-16(23)9-10-28-13-7-5-12(20)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3,(H2,21,22,25)/t14-/m1/s1
InChIKeyTXTUNXSAQIOSDB-CQSZACIVSA-N
XLogP2.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7651075
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl (4R)-4-ethyl-6-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7877964
ethyl (4S)-4-ethyl-6-[[2-(3-fluorophenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8590414
ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8663875
ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8524302
ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7788639
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4S)-6-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8579548
ethyl (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7972494) is ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCSc2ccc(F)cc2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TXTUNXSAQIOSDB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-3-14-17(18(24)26-4-2)15(22-19(25)21-14)11-27-16(23)9-10-28-13-7-5-12(20)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3,(H2,21,22,25)/t14-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7972494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).