[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H16FN5O3 — CID 7459414

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccc(F)cc3)nc2n1
InChIInChI=1S/C17H16FN5O3/c1-10-7-11(2)23-17(20-10)21-15(22-23)16(25)26-9-14(24)19-8-12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,19,24)
InChIKeyVLYAIJKVQQYZQG-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.35
Rot. Bonds5

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7459414) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7459414
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccc(F)cc3)nc2n1
InChIInChI=1S/C17H16FN5O3/c1-10-7-11(2)23-17(20-10)21-15(22-23)16(25)26-9-14(24)19-8-12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,19,24)
InChIKeyVLYAIJKVQQYZQG-UHFFFAOYSA-N
XLogP1.35
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7459414) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)NCc3ccc(F)cc3)nc2n1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is VLYAIJKVQQYZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-10-7-11(2)23-17(20-10)21-15(22-23)16(25)26-9-14(24)19-8-12-3-5-13(18)6-4-12/h3-7H,8-9H2,1-2H3,(H,19,24).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-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 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7459414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).