methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate

C8H10BrN3O2S — CID 658012

IUPACmethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(N)nc(C)c1Br
InChIInChI=1S/C8H10BrN3O2S/c1-4-6(9)7(12-8(10)11-4)15-3-5(13)14-2/h3H2,1-2H3,(H2,10,11,12)
InChIKeyKSONUSSMDJMSBT-UHFFFAOYSA-N
MW292.16 g/mol
LogP1.39
Rot. Bonds3

About methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate

methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 658012) has the molecular formula C8H10BrN3O2S and a molecular weight of 292.16 g/mol. Its IUPAC name is methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID658012
Molecular FormulaC8H10BrN3O2S
Molecular Weight292.16 g/mol
Exact Mass290.97
IUPAC Namemethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(N)nc(C)c1Br
InChIInChI=1S/C8H10BrN3O2S/c1-4-6(9)7(12-8(10)11-4)15-3-5(13)14-2/h3H2,1-2H3,(H2,10,11,12)
InChIKeyKSONUSSMDJMSBT-UHFFFAOYSA-N
XLogP1.39
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate (CID 658012) is methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1nc(N)nc(C)c1Br.
What is the InChIKey of methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is KSONUSSMDJMSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O2S/c1-4-6(9)7(12-8(10)11-4)15-3-5(13)14-2/h3H2,1-2H3,(H2,10,11,12).
What are the key properties of methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 292.16 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 658012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).