methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate

C9H12N2O4S — CID 1476335

IUPACmethyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncc(OC)c(OC)n1
InChIInChI=1S/C9H12N2O4S/c1-13-6-4-10-9(11-8(6)15-3)16-5-7(12)14-2/h4H,5H2,1-3H3
InChIKeyKQRWDSKTXOHLRF-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.76
Rot. Bonds5

About methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate

methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate (PubChem CID 1476335) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate
PubChem CID1476335
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namemethyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncc(OC)c(OC)n1
InChIInChI=1S/C9H12N2O4S/c1-13-6-4-10-9(11-8(6)15-3)16-5-7(12)14-2/h4H,5H2,1-3H3
InChIKeyKQRWDSKTXOHLRF-UHFFFAOYSA-N
XLogP0.76
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(7H-purin-2-ylsulfanyl)acetate
CID 67767931
methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905021
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389
methyl 2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetate
CID 3804988
methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263722
methyl 2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886259
methyl 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]acetate
CID 102770260
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
4,5-dimethoxy-2-(methylsulfanylmethyl)pyrimidine
CID 57451387
methyl 2-[(9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 1488853
methyl 2-[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetate
CID 21003552

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate (CID 1476335) is methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1ncc(OC)c(OC)n1.
What is the InChIKey of methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate?
The InChIKey is KQRWDSKTXOHLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-13-6-4-10-9(11-8(6)15-3)16-5-7(12)14-2/h4H,5H2,1-3H3.
What are the key properties of methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate?
methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate has a molecular weight of 244.27 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 1476335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).