methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C9H12N2O3S — CID 135561837

IUPACmethyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5-6(2)10-9(11-8(5)13)15-4-7(12)14-3/h4H2,1-3H3,(H,10,11,13)
InChIKeyCTUHDEPMSBNYMS-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.65
Rot. Bonds3

About methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135561837) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135561837
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Namemethyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5-6(2)10-9(11-8(5)13)15-4-7(12)14-3/h4H2,1-3H3,(H,10,11,13)
InChIKeyCTUHDEPMSBNYMS-UHFFFAOYSA-N
XLogP0.65
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 ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

5,6-Dimethyl-2-ethylthio-4-pyrimidinol
CID 135418923
Methyl 2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)acetate
CID 135412048
Methyl [(5-bromo-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetate
CID 135468684
Methyl 2-((5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135561930
2-((4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135416101
2-(5,6-Dimethyl-4-oxo-1,4-dihydro-pyrimidin-2-yl-sulfanyl)-propionic acid
CID 135435928
3-[(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 135471469
(4,5-Dimethyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 135520978
N-(tert-butyl)-2-((4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135561861
Ethyl [(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 135495988
2-(4,5-Dimethyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-2-methyl-propionic acid
CID 135909808
methyl (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135935204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135561837) is methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(C)c(C)c(=O)[nH]1.
What is the InChIKey of methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is CTUHDEPMSBNYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5-6(2)10-9(11-8(5)13)15-4-7(12)14-3/h4H2,1-3H3,(H,10,11,13).
What are the key properties of methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 228.27 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135561837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).