ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate

C14H13ClN2O2S — CID 2746259

IUPACethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccccc2Cl)n1
InChIInChI=1S/C14H13ClN2O2S/c1-3-19-13(18)11-8-9(2)16-14(17-11)20-12-7-5-4-6-10(12)15/h4-8H,3H2,1-2H3
InChIKeyXLGMNJTZKSPOBO-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.77
Rot. Bonds4

About ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate

ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate (PubChem CID 2746259) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate
PubChem CID2746259
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Nameethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccccc2Cl)n1
InChIInChI=1S/C14H13ClN2O2S/c1-3-19-13(18)11-8-9(2)16-14(17-11)20-12-7-5-4-6-10(12)15/h4-8H,3H2,1-2H3
InChIKeyXLGMNJTZKSPOBO-UHFFFAOYSA-N
XLogP3.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate (CID 2746259) is ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate is CCOC(=O)c1cc(C)nc(Sc2ccccc2Cl)n1.
What is the InChIKey of ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate?
The InChIKey is XLGMNJTZKSPOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-3-19-13(18)11-8-9(2)16-14(17-11)20-12-7-5-4-6-10(12)15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate?
ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate has a molecular weight of 308.79 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 2746259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).