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

C10H13N3O3S — CID 652992

IUPACmethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(C)nc(NC(C)=O)n1
InChIInChI=1S/C10H13N3O3S/c1-6-4-8(17-5-9(15)16-3)13-10(11-6)12-7(2)14/h4H,5H2,1-3H3,(H,11,12,13,14)
InChIKeyZNBJBTVCAMOYTJ-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.01
Rot. Bonds4

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

methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 652992) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID652992
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Namemethyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(C)nc(NC(C)=O)n1
InChIInChI=1S/C10H13N3O3S/c1-6-4-8(17-5-9(15)16-3)13-10(11-6)12-7(2)14/h4H,5H2,1-3H3,(H,11,12,13,14)
InChIKeyZNBJBTVCAMOYTJ-UHFFFAOYSA-N
XLogP1.01
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.01
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
(2-Acetylamino-6-methyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 655986
Methyl {[6-methyl-2-(methylthio)-4-pyrimidinyl]thio}acetate
CID 976346
(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
[(6-Methylpyrimidin-4-yl)thio]acetic acid
CID 1408698
2-[2-(Carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
CID 3835556

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate (CID 652992) is methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1cc(C)nc(NC(C)=O)n1.
What is the InChIKey of methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is ZNBJBTVCAMOYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-6-4-8(17-5-9(15)16-3)13-10(11-6)12-7(2)14/h4H,5H2,1-3H3,(H,11,12,13,14).
What are the key properties of methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 255.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetamido-6-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 652992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).