ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate

C11H15N3O3S — CID 655986

IUPACethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)nc(NC(C)=O)n1
InChIInChI=1S/C11H15N3O3S/c1-4-17-10(16)6-18-9-5-7(2)12-11(14-9)13-8(3)15/h5H,4,6H2,1-3H3,(H,12,13,14,15)
InChIKeyKXCQQQHZZPHFKL-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.40
Rot. Bonds5

About ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate

ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 655986) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID655986
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Nameethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)nc(NC(C)=O)n1
InChIInChI=1S/C11H15N3O3S/c1-4-17-10(16)6-18-9-5-7(2)12-11(14-9)13-8(3)15/h5H,4,6H2,1-3H3,(H,12,13,14,15)
InChIKeyKXCQQQHZZPHFKL-UHFFFAOYSA-N
XLogP1.40
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-6-(methylthio)pyrimidin-2-yl]acetamide
CID 742810
Ethyl [(2-amino-6-methyl-4-pyrimidinyl)thio]acetate
CID 723916
N-methyl-N-(6-methyl-4-methylthiopyrimidin-2-yl)acetamide
CID 658170
Methyl 2-((2-acetamido-5-bromo-6-methylpyrimidin-4-yl)thio)acetate
CID 697664
Pyrimidin-2-amine, 15
CID 44220304
4-(Butylsulfanyl)-6-methylpyrimidin-2-amine
CID 237930
Methyl {[6-methyl-2-(methylthio)-4-pyrimidinyl]thio}acetate
CID 976346
(2-Acetylamino-6-methyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 652992
(6-Methyl-2-propionylamino-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 652134
Ethyl 2-[(2-amino-6-methyl-4-pyrimidinyl)thio]-3-oxobutanoate
CID 2946623
2-[2-(Carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
CID 3835556
Methyl 2-(2-amino-6-methylpyrimidin-4-ylthio)acetate
CID 742811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate (CID 655986) is ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1cc(C)nc(NC(C)=O)n1.
What is the InChIKey of ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is KXCQQQHZZPHFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-4-17-10(16)6-18-9-5-7(2)12-11(14-9)13-8(3)15/h5H,4,6H2,1-3H3,(H,12,13,14,15).
What are the key properties of ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 269.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 655986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).