ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate

C8H8Cl2N2O2S — CID 533817

IUPACethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(SC)nc1Cl
InChIInChI=1S/C8H8Cl2N2O2S/c1-3-14-7(13)4-5(9)11-8(15-2)12-6(4)10/h3H2,1-2H3
InChIKeyHXNWMDJXIPNHBK-UHFFFAOYSA-N
MW267.14 g/mol
LogP2.68
Rot. Bonds3

About ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 533817) has the molecular formula C8H8Cl2N2O2S and a molecular weight of 267.14 g/mol. Its IUPAC name is ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID533817
Molecular FormulaC8H8Cl2N2O2S
Molecular Weight267.14 g/mol
Exact Mass265.97
IUPAC Nameethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)nc(SC)nc1Cl
InChIInChI=1S/C8H8Cl2N2O2S/c1-3-14-7(13)4-5(9)11-8(15-2)12-6(4)10/h3H2,1-2H3
InChIKeyHXNWMDJXIPNHBK-UHFFFAOYSA-N
XLogP2.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.14
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
CID 80008
4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 4614004
4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
CID 22053577
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
Ethyl 4-chloro-2-(ethylthio)pyrimidine-5-carboxylate
CID 97413
Methyl 4,6-dichloro-2-methylpyrimidine-5-carboxylate
CID 130056470
Ethyl [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
[4,6-Dichloro-2-(methylsulfanyl)pyrimidin-5-YL]methyl 2,2-dimethylpropanoate
CID 121005848
Methyl 2,4,6-trichloropyrimidine-5-carboxylate
CID 13264362
Ethyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
CID 18926906
Butyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
CID 19094597
Methyl 2-amino-4,6-dichloropyrimidine-5-carboxylate
CID 19094601

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate (CID 533817) is ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(Cl)nc(SC)nc1Cl.
What is the InChIKey of ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is HXNWMDJXIPNHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2S/c1-3-14-7(13)4-5(9)11-8(15-2)12-6(4)10/h3H2,1-2H3.
What are the key properties of ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 267.14 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 533817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).