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

C18H11F9N2O2S — CID 2808222

IUPACcyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCC1CC1)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F
InChIInChI=1S/C18H11F9N2O2S/c19-16(20,21)9-3-10(17(22,23)24)5-11(4-9)32-15-28-6-12(13(29-15)18(25,26)27)14(30)31-7-8-1-2-8/h3-6,8H,1-2,7H2
InChIKeyKQLPUVWZMWIUDY-UHFFFAOYSA-N
MW490.35 g/mol
LogP6.25
Rot. Bonds5

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

cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808222) has the molecular formula C18H11F9N2O2S and a molecular weight of 490.35 g/mol. Its IUPAC name is cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808222
Molecular FormulaC18H11F9N2O2S
Molecular Weight490.35 g/mol
Exact Mass490.04
IUPAC Namecyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCC1CC1)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F
InChIInChI=1S/C18H11F9N2O2S/c19-16(20,21)9-3-10(17(22,23)24)5-11(4-9)32-15-28-6-12(13(29-15)18(25,26)27)14(30)31-7-8-1-2-8/h3-6,8H,1-2,7H2
InChIKeyKQLPUVWZMWIUDY-UHFFFAOYSA-N
XLogP6.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.35
LogP ≤ 56.25
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
Benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808203
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
Methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808152
Benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808204
Cyclopropylmethyl 2-(2-pyridinylthio)-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2808257
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 cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808222) is cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCC1CC1)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F.
What is the InChIKey of cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is KQLPUVWZMWIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F9N2O2S/c19-16(20,21)9-3-10(17(22,23)24)5-11(4-9)32-15-28-6-12(13(29-15)18(25,26)27)14(30)31-7-8-1-2-8/h3-6,8H,1-2,7H2.
What are the key properties of cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 490.35 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).