ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate

C11H15ClN2O2S — CID 13458178

IUPACethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(C)C)nc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-4-16-10(15)8-5-13-11(14-9(8)12)17-6-7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyBHDYOXWGYKLCBH-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 13458178) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
PubChem CID13458178
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Nameethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(C)C)nc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-4-16-10(15)8-5-13-11(14-9(8)12)17-6-7(2)3/h5,7H,4,6H2,1-3H3
InChIKeyBHDYOXWGYKLCBH-UHFFFAOYSA-N
XLogP3.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate (CID 13458178) is ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(C)C)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is BHDYOXWGYKLCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-4-16-10(15)8-5-13-11(14-9(8)12)17-6-7(2)3/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 274.77 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 13458178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).