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

C9H12ClN3O2S — CID 604644

IUPACethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(N)nc(C)c1Cl
InChIInChI=1S/C9H12ClN3O2S/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)
InChIKeyZMZXXPDLOGZBHO-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.68
Rot. Bonds4

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

ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 604644) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID604644
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Nameethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(N)nc(C)c1Cl
InChIInChI=1S/C9H12ClN3O2S/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)
InChIKeyZMZXXPDLOGZBHO-UHFFFAOYSA-N
XLogP1.68
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl [(2-amino-6-methyl-4-pyrimidinyl)thio]acetate
CID 723916
Ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
CID 704659
Methyl [(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanyl]acetate
CID 658012
N-[5-chloro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]acetamide
CID 657978
Methyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate
CID 704658
Methyl 2-(2-amino-6-methylpyrimidin-4-ylthio)acetate
CID 742811
2-(5-Chloro-2-fluoro-6-methylpyrimidin-4-yl)sulfanylacetic acid
CID 142226415
Ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 113601970
Ethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 114563018
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
2-[(2-amino-5-chloro-6-methyl-4-pyrimidinyl)sulfanyl]-N-methylacetamide
CID 1482488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate (CID 604644) is ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1nc(N)nc(C)c1Cl.
What is the InChIKey of ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is ZMZXXPDLOGZBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/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-chloro-6-methylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 261.73 g/mol, XLogP of 1.68, 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-chloro-6-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 604644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).