ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H19FN6O3 — CID 59515617

IUPACethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(Nc3cccc(Oc4ccncc4)c3)nn2c1-c1ccccc1F
InChIInChI=1S/C25H19FN6O3/c1-2-34-23(33)20-15-28-25-30-24(31-32(25)22(20)19-8-3-4-9-21(19)26)29-16-6-5-7-18(14-16)35-17-10-12-27-13-11-17/h3-15H,2H2,1H3,(H,29,31)
InChIKeyPRTDPWKOUJMUQI-UHFFFAOYSA-N
MW470.46 g/mol
LogP5.04
Rot. Bonds7

About ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 59515617) has the molecular formula C25H19FN6O3 and a molecular weight of 470.46 g/mol. Its IUPAC name is ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID59515617
Molecular FormulaC25H19FN6O3
Molecular Weight470.46 g/mol
Exact Mass470.15
IUPAC Nameethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(Nc3cccc(Oc4ccncc4)c3)nn2c1-c1ccccc1F
InChIInChI=1S/C25H19FN6O3/c1-2-34-23(33)20-15-28-25-30-24(31-32(25)22(20)19-8-3-4-9-21(19)26)29-16-6-5-7-18(14-16)35-17-10-12-27-13-11-17/h3-15H,2H2,1H3,(H,29,31)
InChIKeyPRTDPWKOUJMUQI-UHFFFAOYSA-N
XLogP5.04
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 7-(2-fluorophenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200391
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152
ethyl 7-amino-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1419083
ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate
CID 143056875
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 6,8-difluoro-4-(3-methylanilino)quinoline-3-carboxylate
CID 23239653
ethyl 7-methyl-4-(4-phenoxyanilino)-1,8-naphthyridine-3-carboxylate
CID 19258365
ethyl 2-ethyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 16583864

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 59515617) is ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(Nc3cccc(Oc4ccncc4)c3)nn2c1-c1ccccc1F.
What is the InChIKey of ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PRTDPWKOUJMUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3/c1-2-34-23(33)20-15-28-25-30-24(31-32(25)22(20)19-8-3-4-9-21(19)26)29-16-6-5-7-18(14-16)35-17-10-12-27-13-11-17/h3-15H,2H2,1H3,(H,29,31).
What are the key properties of ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 470.46 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 59515617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).