ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate

C15H21N3O4S — CID 7585625

IUPACethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)N2CCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H21N3O4S/c1-3-22-14(20)12-10(2)16-15(21)17-13(12)23-9-11(19)18-7-5-4-6-8-18/h3-9H2,1-2H3,(H,16,17,21)
InChIKeyIBZUGHSSZHWFIE-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.36
Rot. Bonds5

About ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 7585625) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID7585625
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nameethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)N2CCCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C15H21N3O4S/c1-3-22-14(20)12-10(2)16-15(21)17-13(12)23-9-11(19)18-7-5-4-6-8-18/h3-9H2,1-2H3,(H,16,17,21)
InChIKeyIBZUGHSSZHWFIE-UHFFFAOYSA-N
XLogP1.36
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate (CID 7585625) is ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)N2CCCCC2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is IBZUGHSSZHWFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-22-14(20)12-10(2)16-15(21)17-13(12)23-9-11(19)18-7-5-4-6-8-18/h3-9H2,1-2H3,(H,16,17,21).
What are the key properties of ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).