methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate

C9H13N3O2S — CID 112724335

IUPACmethyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(C)nc(N)n1
InChIInChI=1S/C9H13N3O2S/c1-6-5-7(12-9(10)11-6)15-4-3-8(13)14-2/h5H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyYESIWZLEVBIOOV-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.02
Rot. Bonds4

About methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate

methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 112724335) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID112724335
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Namemethyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(C)nc(N)n1
InChIInChI=1S/C9H13N3O2S/c1-6-5-7(12-9(10)11-6)15-4-3-8(13)14-2/h5H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyYESIWZLEVBIOOV-UHFFFAOYSA-N
XLogP1.02
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanylacetate
CID 742811
methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 114566747
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
CID 80885615
4-methyl-6-(3-methylbutylsulfanyl)pyrimidin-2-amine
CID 107766010
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
methyl 3-(6-amino-2-tert-butylpyrimidin-4-yl)sulfanylpropanoate
CID 80963243
2-(2-amino-6-methylpyrimidin-4-yl)sulfanyl-N-methylacetamide;hydrochloride
CID 117068723
methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
CID 80885528
methyl 3-(2-ethyl-6-hydrazinylpyrimidin-4-yl)sulfanylpropanoate
CID 80940205
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate (CID 112724335) is methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1cc(C)nc(N)n1.
What is the InChIKey of methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is YESIWZLEVBIOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-6-5-7(12-9(10)11-6)15-4-3-8(13)14-2/h5H,3-4H2,1-2H3,(H2,10,11,12).
What are the key properties of methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 227.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 112724335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).