ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C14H20N2O5S — CID 18584752

IUPACethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC(CC)C(=O)OCC)nc(=O)[nH]c1C
InChIInChI=1S/C14H20N2O5S/c1-5-9(12(17)20-6-2)22-11-10(13(18)21-7-3)8(4)15-14(19)16-11/h9H,5-7H2,1-4H3,(H,15,16,19)
InChIKeyRSDIHKJTMYDWGN-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.69
Rot. Bonds7

About ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 18584752) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID18584752
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Nameethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC(CC)C(=O)OCC)nc(=O)[nH]c1C
InChIInChI=1S/C14H20N2O5S/c1-5-9(12(17)20-6-2)22-11-10(13(18)21-7-3)8(4)15-14(19)16-11/h9H,5-7H2,1-4H3,(H,15,16,19)
InChIKeyRSDIHKJTMYDWGN-UHFFFAOYSA-N
XLogP1.69
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 18584752) is ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SC(CC)C(=O)OCC)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is RSDIHKJTMYDWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-5-9(12(17)20-6-2)22-11-10(13(18)21-7-3)8(4)15-14(19)16-11/h9H,5-7H2,1-4H3,(H,15,16,19).
What are the key properties of ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18584752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).