2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H19FN4O3 — CID 666742

IUPAC2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O3/c1-10-14(16(23)25-9-8-24-3)15(12-4-6-13(18)7-5-12)22-17(19-10)20-11(2)21-22/h4-7,15H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyIFJQDMDYMICWLF-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.20
Rot. Bonds5

About 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 666742) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID666742
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O3/c1-10-14(16(23)25-9-8-24-3)15(12-4-6-13(18)7-5-12)22-17(19-10)20-11(2)21-22/h4-7,15H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyIFJQDMDYMICWLF-UHFFFAOYSA-N
XLogP2.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 666742) is 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(F)cc1.
What is the InChIKey of 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is IFJQDMDYMICWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-10-14(16(23)25-9-8-24-3)15(12-4-6-13(18)7-5-12)22-17(19-10)20-11(2)21-22/h4-7,15H,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 666742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).