methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate

C9H12N2O3S — CID 4049595

IUPACmethyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1c(SC)nc(C)cc1=O
InChIInChI=1S/C9H12N2O3S/c1-6-4-7(12)11(5-8(13)14-2)9(10-6)15-3/h4H,5H2,1-3H3
InChIKeyGEOBAHOSMXFWHF-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.45
Rot. Bonds3

About methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate

methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate (PubChem CID 4049595) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate
PubChem CID4049595
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Namemethyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate
SMILESCOC(=O)Cn1c(SC)nc(C)cc1=O
InChIInChI=1S/C9H12N2O3S/c1-6-4-7(12)11(5-8(13)14-2)9(10-6)15-3/h4H,5H2,1-3H3
InChIKeyGEOBAHOSMXFWHF-UHFFFAOYSA-N
XLogP0.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate (CID 4049595) is methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate is COC(=O)Cn1c(SC)nc(C)cc1=O.
What is the InChIKey of methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is GEOBAHOSMXFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6-4-7(12)11(5-8(13)14-2)9(10-6)15-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate?
methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 228.27 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 4049595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).