ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C13H18N2O5S — CID 7185972

IUPACethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(S[C@@H](C)C(=O)OCC)nc(=O)[nH]c1C
InChIInChI=1S/C13H18N2O5S/c1-5-19-11(16)8(4)21-10-9(12(17)20-6-2)7(3)14-13(18)15-10/h8H,5-6H2,1-4H3,(H,14,15,18)/t8-/m0/s1
InChIKeyDXDNRLIKVGHFRR-QMMMGPOBSA-N
MW314.36 g/mol
LogP1.30
Rot. Bonds6

About ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7185972) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7185972
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Nameethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(S[C@@H](C)C(=O)OCC)nc(=O)[nH]c1C
InChIInChI=1S/C13H18N2O5S/c1-5-19-11(16)8(4)21-10-9(12(17)20-6-2)7(3)14-13(18)15-10/h8H,5-6H2,1-4H3,(H,14,15,18)/t8-/m0/s1
InChIKeyDXDNRLIKVGHFRR-QMMMGPOBSA-N
XLogP1.30
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

Ethyl 6-methyl-4-(methylthio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 6852093
ethyl 4-ethylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185962
Ethyl 4-((1-ethoxy-1-oxobutan-2-yl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 18584752
ethyl 6-methyl-4-methylsulfanyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 135006610
methyl 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 60306697
6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61491330
6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61492663
Ethyl 4-(isopropylthio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585599
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic Acid
CID 7585603
Ethyl 4-((2-methoxy-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585616
methyl 6-methyl-4-(2-methylpropylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylate
CID 8026826
Ethyl 4-((1-methoxy-1-oxobutan-2-yl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 16803946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7185972) is ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(S[C@@H](C)C(=O)OCC)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is DXDNRLIKVGHFRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-5-19-11(16)8(4)21-10-9(12(17)20-6-2)7(3)14-13(18)15-10/h8H,5-6H2,1-4H3,(H,14,15,18)/t8-/m0/s1.
What are the key properties of ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7185972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).