ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate

C9H12N2O3S — CID 6852093

IUPACethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C9H12N2O3S/c1-4-14-8(12)6-5(2)10-9(13)11-7(6)15-3/h4H2,1-3H3,(H,10,11,13)
InChIKeyKKOQMHMWYJMWQJ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.98
Rot. Bonds3

About ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 6852093) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID6852093
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C9H12N2O3S/c1-4-14-8(12)6-5(2)10-9(13)11-7(6)15-3/h4H2,1-3H3,(H,10,11,13)
InChIKeyKKOQMHMWYJMWQJ-UHFFFAOYSA-N
XLogP0.98
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 6852093) is ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SC)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is KKOQMHMWYJMWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-4-14-8(12)6-5(2)10-9(13)11-7(6)15-3/h4H2,1-3H3,(H,10,11,13).
What are the key properties of ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6852093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).