ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate

C24H19FN6O2S — CID 108772399

IUPACethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc2scc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C24H19FN6O2S/c1-3-33-22(32)18-12-26-20(16-6-4-5-14(2)11-16)27-21(18)28-23-29-24-31(30-23)19(13-34-24)15-7-9-17(25)10-8-15/h4-13H,3H2,1-2H3,(H,26,27,28,30)
InChIKeyIKXQJOBMJRYFAV-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.28
Rot. Bonds6

About ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate

ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate (PubChem CID 108772399) has the molecular formula C24H19FN6O2S and a molecular weight of 474.52 g/mol. Its IUPAC name is ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
PubChem CID108772399
Molecular FormulaC24H19FN6O2S
Molecular Weight474.52 g/mol
Exact Mass474.13
IUPAC Nameethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc2scc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C24H19FN6O2S/c1-3-33-22(32)18-12-26-20(16-6-4-5-14(2)11-16)27-21(18)28-23-29-24-31(30-23)19(13-34-24)15-7-9-17(25)10-8-15/h4-13H,3H2,1-2H3,(H,26,27,28,30)
InChIKeyIKXQJOBMJRYFAV-UHFFFAOYSA-N
XLogP5.28
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate (CID 108772399) is ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc2scc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The InChIKey is IKXQJOBMJRYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O2S/c1-3-33-22(32)18-12-26-20(16-6-4-5-14(2)11-16)27-21(18)28-23-29-24-31(30-23)19(13-34-24)15-7-9-17(25)10-8-15/h4-13H,3H2,1-2H3,(H,26,27,28,30).
What are the key properties of ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate has a molecular weight of 474.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 108772399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).