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

C9H11BrN2O2S — CID 58904916

IUPACethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)cc(Br)n1
InChIInChI=1S/C9H11BrN2O2S/c1-3-14-8(13)5-15-9-11-6(2)4-7(10)12-9/h4H,3,5H2,1-2H3
InChIKeyCMANPOBSVHPSHR-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.20
Rot. Bonds4

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

ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate (PubChem CID 58904916) has the molecular formula C9H11BrN2O2S and a molecular weight of 291.17 g/mol. Its IUPAC name is ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate
PubChem CID58904916
Molecular FormulaC9H11BrN2O2S
Molecular Weight291.17 g/mol
Exact Mass289.97
IUPAC Nameethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)cc(Br)n1
InChIInChI=1S/C9H11BrN2O2S/c1-3-14-8(13)5-15-9-11-6(2)4-7(10)12-9/h4H,3,5H2,1-2H3
InChIKeyCMANPOBSVHPSHR-UHFFFAOYSA-N
XLogP2.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetate
CID 809277
(4,6-Dimethylpyrimidin-2-ylsulfanyl)acetic acid ethyl ester
CID 2179971
Ethyl [(2-amino-6-methyl-4-pyrimidinyl)thio]acetate
CID 723916
Methyl {[6-methyl-2-(methylthio)-4-pyrimidinyl]thio}acetate
CID 976346
Ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
CID 704659
Diethyl 2,2'-[(6-methylpyrimidine-2,4-diyl)disulfanediyl]diacetate
CID 2325642
Ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-fluoroacetate
CID 79356599
Ethyl 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 124293291
Ethyl 2-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 133886983
Propyl 2-[6-methyl-2-(2-oxo-2-propoxyethyl)sulfanylpyrimidin-4-yl]sulfanylacetate
CID 21723911
Ethyl 2-(4-chloro-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4386809
2-(4-Bromo-6-methylpyrimidin-2-yl)sulfanylacetic acid
CID 87823965

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate (CID 58904916) is ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc(C)cc(Br)n1.
What is the InChIKey of ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is CMANPOBSVHPSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S/c1-3-14-8(13)5-15-9-11-6(2)4-7(10)12-9/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate?
ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 291.17 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-6-methylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 58904916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).