methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H7F9N2O2S — CID 2808152

IUPACmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F
InChIInChI=1S/C15H7F9N2O2S/c1-28-11(27)9-5-25-12(26-10(9)15(22,23)24)29-8-3-6(13(16,17)18)2-7(4-8)14(19,20)21/h2-5H,1H3
InChIKeyISZXEYWPDPEVLC-UHFFFAOYSA-N
MW450.28 g/mol
LogP5.47
Rot. Bonds3

About methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808152) has the molecular formula C15H7F9N2O2S and a molecular weight of 450.28 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808152
Molecular FormulaC15H7F9N2O2S
Molecular Weight450.28 g/mol
Exact Mass450.01
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F
InChIInChI=1S/C15H7F9N2O2S/c1-28-11(27)9-5-25-12(26-10(9)15(22,23)24)29-8-3-6(13(16,17)18)2-7(4-8)14(19,20)21/h2-5H,1H3
InChIKeyISZXEYWPDPEVLC-UHFFFAOYSA-N
XLogP5.47
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.28
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808180
Ethyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808642
Ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808656
Ethyl 4-(trifluoromethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 2808685
ethyl 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 9583709
Ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808649
Ethyl 2-(methylsulfanyl)-4-{[3-(trifluoromethyl)phenyl]sulfanyl}-5-pyrimidinecarboxylate
CID 1484748
Methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808194
Benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808204
Cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808222
Ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808655
Ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808152) is methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is ISZXEYWPDPEVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F9N2O2S/c1-28-11(27)9-5-25-12(26-10(9)15(22,23)24)29-8-3-6(13(16,17)18)2-7(4-8)14(19,20)21/h2-5H,1H3.
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 450.28 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).