ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate

C20H15F3N2O2S — CID 2767636

IUPACethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O2S/c1-2-27-19(26)16-12-24-17(13-7-4-3-5-8-13)25-18(16)28-15-10-6-9-14(11-15)20(21,22)23/h3-12H,2H2,1H3
InChIKeyBPPUSOIPPAHGAG-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.49
Rot. Bonds5

About ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate

ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2767636) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate
PubChem CID2767636
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Nameethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O2S/c1-2-27-19(26)16-12-24-17(13-7-4-3-5-8-13)25-18(16)28-15-10-6-9-14(11-15)20(21,22)23/h3-12H,2H2,1H3
InChIKeyBPPUSOIPPAHGAG-UHFFFAOYSA-N
XLogP5.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate (CID 2767636) is ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is BPPUSOIPPAHGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-2-27-19(26)16-12-24-17(13-7-4-3-5-8-13)25-18(16)28-15-10-6-9-14(11-15)20(21,22)23/h3-12H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate?
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2767636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).