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

C14H19N3O4S — CID 7585624

IUPACethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)N2CCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C14H19N3O4S/c1-3-21-13(19)11-9(2)15-14(20)16-12(11)22-8-10(18)17-6-4-5-7-17/h3-8H2,1-2H3,(H,15,16,20)
InChIKeyAPNKLTLEVXOUET-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.97
Rot. Bonds5

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

ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 7585624) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID7585624
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Nameethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)N2CCCC2)nc(=O)[nH]c1C
InChIInChI=1S/C14H19N3O4S/c1-3-21-13(19)11-9(2)15-14(20)16-12(11)22-8-10(18)17-6-4-5-7-17/h3-8H2,1-2H3,(H,15,16,20)
InChIKeyAPNKLTLEVXOUET-UHFFFAOYSA-N
XLogP0.97
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.97
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-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate (CID 7585624) is ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)N2CCCC2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is APNKLTLEVXOUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-3-21-13(19)11-9(2)15-14(20)16-12(11)22-8-10(18)17-6-4-5-7-17/h3-8H2,1-2H3,(H,15,16,20).
What are the key properties of ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 0.97, 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-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).