ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate

C18H19F3N2O2S — CID 2808685

IUPACethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2c(C)cc(C)cc2C)nc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c1-5-25-16(24)13-8-22-17(23-15(13)18(19,20)21)26-9-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3
InChIKeyXHECDDNKRWYRJO-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.89
Rot. Bonds5

About ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 2808685) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID2808685
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Nameethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2c(C)cc(C)cc2C)nc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O2S/c1-5-25-16(24)13-8-22-17(23-15(13)18(19,20)21)26-9-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3
InChIKeyXHECDDNKRWYRJO-UHFFFAOYSA-N
XLogP4.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate (CID 2808685) is ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2c(C)cc(C)cc2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is XHECDDNKRWYRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-5-25-16(24)13-8-22-17(23-15(13)18(19,20)21)26-9-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 384.42 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 2808685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).