[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C17H19F3N6O4 — CID 27030583

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 27030583) has the molecular formula C17H19F3N6O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

• Compound Name: [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• PubChem CID: 27030583
• Molecular Formula: C17H19F3N6O4
• Molecular Weight: 428.37 g/mol
• Exact Mass: 428.14
• IUPAC Name: [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• SMILES: C=CCNC(=O)NC(=O)COC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
• InChI: InChI=1S/C17H19F3N6O4/c1-4-7-21-16(29)23-12(27)8-30-13(28)6-5-11-9(2)22-15-24-14(17(18,19)20)25-26(15)10(11)3/h4H,1,5-8H2,2-3H3,(H2,21,23,27,29)
• InChIKey: IOSVJWFCFHIHFC-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.37
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 27030583) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is C=CCNC(=O)NC(=O)COC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.

What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The InChIKey is IOSVJWFCFHIHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O4/c1-4-7-21-16(29)23-12(27)8-30-13(28)6-5-11-9(2)22-15-24-14(17(18,19)20)25-26(15)10(11)3/h4H,1,5-8H2,2-3H3,(H2,21,23,27,29).

What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 428.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 27030583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).