ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C22H20FN5O3 — CID 2943277

IUPACethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccccc2F)cc1
InChIInChI=1S/C22H20FN5O3/c1-3-31-21(30)14-8-10-15(11-9-14)27-20(29)18-13(2)26-22-24-12-25-28(22)19(18)16-6-4-5-7-17(16)23/h4-12,19H,3H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyLNEKJQPMUZONGO-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.52
Rot. Bonds5

About ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 2943277) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID2943277
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Nameethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccccc2F)cc1
InChIInChI=1S/C22H20FN5O3/c1-3-31-21(30)14-8-10-15(11-9-14)27-20(29)18-13(2)26-22-24-12-25-28(22)19(18)16-6-4-5-7-17(16)23/h4-12,19H,3H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyLNEKJQPMUZONGO-UHFFFAOYSA-N
XLogP3.52
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 2943277) is ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccccc2F)cc1.
What is the InChIKey of ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is LNEKJQPMUZONGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-3-31-21(30)14-8-10-15(11-9-14)27-20(29)18-13(2)26-22-24-12-25-28(22)19(18)16-6-4-5-7-17(16)23/h4-12,19H,3H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 421.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 2943277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).