ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C16H15F3N2O2S — CID 2808684

IUPACethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O2S/c1-3-23-14(22)12-8-20-15(21-13(12)16(17,18)19)24-9-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3
InChIKeyMUHVDTAEKDQNGB-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.27
Rot. Bonds5

About ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808684) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808684
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Nameethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O2S/c1-3-23-14(22)12-8-20-15(21-13(12)16(17,18)19)24-9-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3
InChIKeyMUHVDTAEKDQNGB-UHFFFAOYSA-N
XLogP4.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808684) is ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is MUHVDTAEKDQNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c1-3-23-14(22)12-8-20-15(21-13(12)16(17,18)19)24-9-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).