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

C9H12BrN3O2S — CID 704659

IUPACethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(N)nc(C)c1Br
InChIInChI=1S/C9H12BrN3O2S/c1-3-15-6(14)4-16-8-7(10)5(2)12-9(11)13-8/h3-4H2,1-2H3,(H2,11,12,13)
InChIKeyLIOSKGHVFJCJGJ-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.78
Rot. Bonds4

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

ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 704659) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID704659
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Nameethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(N)nc(C)c1Br
InChIInChI=1S/C9H12BrN3O2S/c1-3-15-6(14)4-16-8-7(10)5(2)12-9(11)13-8/h3-4H2,1-2H3,(H2,11,12,13)
InChIKeyLIOSKGHVFJCJGJ-UHFFFAOYSA-N
XLogP1.78
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Acetic acid, 2-(2-amino-5-chloro-6-methyl-4-pyrimidylthio)-, ethyl ester
CID 604644
Ethyl [(2-amino-6-methyl-4-pyrimidinyl)thio]acetate
CID 723916
Methyl 2-((2-acetamido-5-bromo-6-methylpyrimidin-4-yl)thio)acetate
CID 697664
N-(5-Bromo-4-methyl-6-methylsulfanyl-pyrimidin-2-yl)-acetamide
CID 767988
Methyl [(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanyl]acetate
CID 658012
Methyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate
CID 704658
Methyl 2-(2-amino-6-methylpyrimidin-4-ylthio)acetate
CID 742811
Ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 113601970
5-Bromo-4-methyl-6-(methylsulfanyl)pyrimidin-2-amine
CID 237635
Methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride
CID 126456569
Methyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride
CID 126476326
Ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate
CID 58904916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate (CID 704659) is ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1nc(N)nc(C)c1Br.
What is the InChIKey of ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is LIOSKGHVFJCJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-3-15-6(14)4-16-8-7(10)5(2)12-9(11)13-8/h3-4H2,1-2H3,(H2,11,12,13).
What are the key properties of ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 306.19 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 704659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).