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

C13H18N2O5S — CID 16803946

IUPACethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC(CC)C(=O)OC)nc(=O)[nH]c1C
InChIInChI=1S/C13H18N2O5S/c1-5-8(11(16)19-4)21-10-9(12(17)20-6-2)7(3)14-13(18)15-10/h8H,5-6H2,1-4H3,(H,14,15,18)
InChIKeyMYTZZMCPZNTDKI-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.30
Rot. Bonds6

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

ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 16803946) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID16803946
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Nameethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC(CC)C(=O)OC)nc(=O)[nH]c1C
InChIInChI=1S/C13H18N2O5S/c1-5-8(11(16)19-4)21-10-9(12(17)20-6-2)7(3)14-13(18)15-10/h8H,5-6H2,1-4H3,(H,14,15,18)
InChIKeyMYTZZMCPZNTDKI-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 16803946) is ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SC(CC)C(=O)OC)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MYTZZMCPZNTDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-5-8(11(16)19-4)21-10-9(12(17)20-6-2)7(3)14-13(18)15-10/h8H,5-6H2,1-4H3,(H,14,15,18).
What are the key properties of ethyl 4-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-(1-methoxy-1-oxobutan-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-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16803946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).