benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C17H16F3N3O2S — CID 2808182

IUPACbenzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(N2CCSCC2)nc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O2S/c18-17(19,20)14-13(15(24)25-11-12-4-2-1-3-5-12)10-21-16(22-14)23-6-8-26-9-7-23/h1-5,10H,6-9,11H2
InChIKeyJRMKQAFHFYFOKP-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.41
Rot. Bonds4

About benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate

benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808182) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808182
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Namebenzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(N2CCSCC2)nc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O2S/c18-17(19,20)14-13(15(24)25-11-12-4-2-1-3-5-12)10-21-16(22-14)23-6-8-26-9-7-23/h1-5,10H,6-9,11H2
InChIKeyJRMKQAFHFYFOKP-UHFFFAOYSA-N
XLogP3.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808182) is benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCc1ccccc1)c1cnc(N2CCSCC2)nc1C(F)(F)F.
What is the InChIKey of benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is JRMKQAFHFYFOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c18-17(19,20)14-13(15(24)25-11-12-4-2-1-3-5-12)10-21-16(22-14)23-6-8-26-9-7-23/h1-5,10H,6-9,11H2.
What are the key properties of benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-thiomorpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).