methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

C11H13ClN2O4S2 — CID 87719587

IUPACmethyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CSc1nc(SC)nc(Cl)c1C(=O)OC
InChIInChI=1S/C11H13ClN2O4S2/c1-4-18-6(15)5-20-9-7(10(16)17-2)8(12)13-11(14-9)19-3/h4-5H2,1-3H3
InChIKeyXCFRVRIALWQDKM-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.29
Rot. Bonds6

About methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 87719587) has the molecular formula C11H13ClN2O4S2 and a molecular weight of 336.82 g/mol. Its IUPAC name is methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID87719587
Molecular FormulaC11H13ClN2O4S2
Molecular Weight336.82 g/mol
Exact Mass336.00
IUPAC Namemethyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)CSc1nc(SC)nc(Cl)c1C(=O)OC
InChIInChI=1S/C11H13ClN2O4S2/c1-4-18-6(15)5-20-9-7(10(16)17-2)8(12)13-11(14-9)19-3/h4-5H2,1-3H3
InChIKeyXCFRVRIALWQDKM-UHFFFAOYSA-N
XLogP2.29
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 533817
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
(2-Amino-6-chloro-5-formyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 11499906
Ethyl [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
Ethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
CID 16096308
Methyl 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylate
CID 46854259
Methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate
CID 46854260
Ethyl 2-(6-chloro-5-formylpyrimidin-4-ylthio)acetate
CID 57434161
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 59376426
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 59647121
Methyl [(6-chloro-5-formylpyrimidin-4-yl)thio]acetate
CID 66367174
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 87719587) is methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)CSc1nc(SC)nc(Cl)c1C(=O)OC.
What is the InChIKey of methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is XCFRVRIALWQDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S2/c1-4-18-6(15)5-20-9-7(10(16)17-2)8(12)13-11(14-9)19-3/h4-5H2,1-3H3.
What are the key properties of methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 87719587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).