methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate

C11H15N3O3S — CID 652134

IUPACmethyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCCC(=O)Nc1nc(C)cc(SCC(=O)OC)n1
InChIInChI=1S/C11H15N3O3S/c1-4-8(15)13-11-12-7(2)5-9(14-11)18-6-10(16)17-3/h5H,4,6H2,1-3H3,(H,12,13,14,15)
InChIKeySIQXTYRYIIZDJK-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.40
Rot. Bonds5

About methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate

methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate (PubChem CID 652134) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate
PubChem CID652134
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCCC(=O)Nc1nc(C)cc(SCC(=O)OC)n1
InChIInChI=1S/C11H15N3O3S/c1-4-8(15)13-11-12-7(2)5-9(14-11)18-6-10(16)17-3/h5H,4,6H2,1-3H3,(H,12,13,14,15)
InChIKeySIQXTYRYIIZDJK-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
(2-Acetylamino-6-methyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 655986
Methyl {[6-methyl-2-(methylthio)-4-pyrimidinyl]thio}acetate
CID 976346
(2-Acetylamino-6-methyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 652992
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-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate (CID 652134) is methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate is CCC(=O)Nc1nc(C)cc(SCC(=O)OC)n1.
What is the InChIKey of methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is SIQXTYRYIIZDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-4-8(15)13-11-12-7(2)5-9(14-11)18-6-10(16)17-3/h5H,4,6H2,1-3H3,(H,12,13,14,15).
What are the key properties of methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-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 methyl 2-[6-methyl-2-(propanoylamino)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 652134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).