ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate

C15H15ClN2O2S — CID 2746760

IUPACethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)nc(Sc2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H15ClN2O2S/c1-4-20-15(19)13-9(2)14(18-10(3)17-13)21-12-7-5-11(16)6-8-12/h5-8H,4H2,1-3H3
InChIKeyUGCFORACENSOLK-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.07
Rot. Bonds4

About ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate

ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate (PubChem CID 2746760) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate
PubChem CID2746760
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Nameethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)nc(Sc2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H15ClN2O2S/c1-4-20-15(19)13-9(2)14(18-10(3)17-13)21-12-7-5-11(16)6-8-12/h5-8H,4H2,1-3H3
InChIKeyUGCFORACENSOLK-UHFFFAOYSA-N
XLogP4.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate (CID 2746760) is ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate is CCOC(=O)c1nc(C)nc(Sc2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate?
The InChIKey is UGCFORACENSOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-4-20-15(19)13-9(2)14(18-10(3)17-13)21-12-7-5-11(16)6-8-12/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate?
ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate has a molecular weight of 322.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate is sourced from PubChem (CID 2746760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).