ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate

C10H14N2O3S — CID 135455075

IUPACethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc(SC)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-4-15-8(13)5-7-6(2)11-10(16-3)12-9(7)14/h4-5H2,1-3H3,(H,11,12,14)
InChIKeyMZGFVZUVKKYEST-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.91
Rot. Bonds4

About ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate

ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate (PubChem CID 135455075) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
PubChem CID135455075
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Nameethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc(SC)[nH]c1=O
InChIInChI=1S/C10H14N2O3S/c1-4-15-8(13)5-7-6(2)11-10(16-3)12-9(7)14/h4-5H2,1-3H3,(H,11,12,14)
InChIKeyMZGFVZUVKKYEST-UHFFFAOYSA-N
XLogP0.91
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl (2-amino-6-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)acetate
CID 135455109
Ethyl [4-hydroxy-6-methyl-2-(propylsulfanyl)pyrimidin-5-yl]acetate
CID 135449605
(4-Hydroxy-6-methyl-2-propylsulfanyl-pyrimidin-5-yl)-acetic acid
CID 135478603
5-(2-hydroxyethyl)-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135411154
(2-Allylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid butyl ester
CID 135428369
Isobutyl [2-(allylthio)-4-hydroxy-6-methyl-5-pyrimidinyl]acetate
CID 135449229
(2-Butylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid
CID 135450615
(2-Butylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester
CID 135450651
Methyl 2-((5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135561930
Ethyl 2-[(5-ethyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetate
CID 135495988
Methyl 2-[4-hydroxy-6-methyl-2-(pentylsulfanyl)pyrimidin-5-YL]acetate
CID 135447121
2-Methylpropyl 2-{4-hydroxy-6-methyl-2-[(2-methylpropyl)sulfanyl]pyrimidin-5-yl}acetate
CID 135449443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate (CID 135455075) is ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate is CCOC(=O)Cc1c(C)nc(SC)[nH]c1=O.
What is the InChIKey of ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The InChIKey is MZGFVZUVKKYEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-4-15-8(13)5-7-6(2)11-10(16-3)12-9(7)14/h4-5H2,1-3H3,(H,11,12,14).
What are the key properties of ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate?
ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate has a molecular weight of 242.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 135455075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).