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

C12H16N2O5S — CID 7185971

IUPACethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C12H16N2O5S/c1-4-18-8(15)6-20-10-9(11(16)19-5-2)7(3)13-12(17)14-10/h4-6H2,1-3H3,(H,13,14,17)
InChIKeySYNKQKOREXGVHL-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.91
Rot. Bonds6

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

ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7185971) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7185971
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C12H16N2O5S/c1-4-18-8(15)6-20-10-9(11(16)19-5-2)7(3)13-12(17)14-10/h4-6H2,1-3H3,(H,13,14,17)
InChIKeySYNKQKOREXGVHL-UHFFFAOYSA-N
XLogP0.91
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7185971) is ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is SYNKQKOREXGVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-4-18-8(15)6-20-10-9(11(16)19-5-2)7(3)13-12(17)14-10/h4-6H2,1-3H3,(H,13,14,17).
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7185971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).