ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate

C15H22N2O2S — CID 102972476

IUPACethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSC2CCCCC2)nc1C
InChIInChI=1S/C15H22N2O2S/c1-3-19-15(18)13-9-16-14(17-11(13)2)10-20-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3
InChIKeyHYBNRERLOTZPQM-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate

ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate (PubChem CID 102972476) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate
PubChem CID102972476
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nameethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CSC2CCCCC2)nc1C
InChIInChI=1S/C15H22N2O2S/c1-3-19-15(18)13-9-16-14(17-11(13)2)10-20-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3
InChIKeyHYBNRERLOTZPQM-UHFFFAOYSA-N
XLogP3.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate (CID 102972476) is ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(CSC2CCCCC2)nc1C.
What is the InChIKey of ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate?
The InChIKey is HYBNRERLOTZPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-19-15(18)13-9-16-14(17-11(13)2)10-20-12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexylsulfanylmethyl)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).