[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H16FN5O3 — CID 4791074

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(F)c3)nc2n1
InChIInChI=1S/C17H16FN5O3/c1-9-4-5-12(7-13(9)18)20-14(24)8-26-16(25)15-21-17-19-10(2)6-11(3)23(17)22-15/h4-7H,8H2,1-3H3,(H,20,24)
InChIKeyXFIUBQXFSLGPDM-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.98
Rot. Bonds4

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4791074) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4791074
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(F)c3)nc2n1
InChIInChI=1S/C17H16FN5O3/c1-9-4-5-12(7-13(9)18)20-14(24)8-26-16(25)15-21-17-19-10(2)6-11(3)23(17)22-15/h4-7H,8H2,1-3H3,(H,20,24)
InChIKeyXFIUBQXFSLGPDM-UHFFFAOYSA-N
XLogP1.98
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 4791074) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(F)c3)nc2n1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is XFIUBQXFSLGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-9-4-5-12(7-13(9)18)20-14(24)8-26-16(25)15-21-17-19-10(2)6-11(3)23(17)22-15/h4-7H,8H2,1-3H3,(H,20,24).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4791074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).