cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C12H15ClN2O2S — CID 19154767

IUPACcyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OC2CCCCC2)n1
InChIInChI=1S/C12H15ClN2O2S/c1-18-12-14-7-9(13)10(15-12)11(16)17-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyBDEUGVBBCCOFJA-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.34
Rot. Bonds3

About cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 19154767) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID19154767
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Namecyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OC2CCCCC2)n1
InChIInChI=1S/C12H15ClN2O2S/c1-18-12-14-7-9(13)10(15-12)11(16)17-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyBDEUGVBBCCOFJA-UHFFFAOYSA-N
XLogP3.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 19154767) is cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OC2CCCCC2)n1.
What is the InChIKey of cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is BDEUGVBBCCOFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-18-12-14-7-9(13)10(15-12)11(16)17-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3.
What are the key properties of cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 286.78 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 19154767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).