methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate

C19H21F3N8O — CID 139359067

About methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate

methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate (PubChem CID 139359067) has the molecular formula C19H21F3N8O and a molecular weight of 434.43 g/mol. Its IUPAC name is methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate.

Molecular Properties

• Compound Name: methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate
• PubChem CID: 139359067
• Molecular Formula: C19H21F3N8O
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.18
• IUPAC Name: methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate
• SMILES: [H]/N=C(\O/C=N/[H])C1CCCN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1
• InChI: InChI=1S/C19H21F3N8O/c1-25-9-14(29-8-6-26-15(11-29)19(20,21)22)18-27-5-4-16(28-18)30-7-2-3-13(10-30)17(24)31-12-23/h4-6,9,11-13,23-24H,1-3,7-8,10H2/b14-9-,23-12+,24-17-
• InChIKey: YCJZVCRHNHLLQB-QIRQYAMESA-N
• XLogP: 3.08
• TPSA: 113.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate?

The IUPAC name of methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate (CID 139359067) is methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate.

What is the SMILES notation for methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate?

The canonical SMILES for methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate is [H]/N=C(\O/C=N/[H])C1CCCN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1.

What is the InChIKey of methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate?

The InChIKey is YCJZVCRHNHLLQB-QIRQYAMESA-N. The full InChI is InChI=1S/C19H21F3N8O/c1-25-9-14(29-8-6-26-15(11-29)19(20,21)22)18-27-5-4-16(28-18)30-7-2-3-13(10-30)17(24)31-12-23/h4-6,9,11-13,23-24H,1-3,7-8,10H2/b14-9-,23-12+,24-17-.

What are the key properties of methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate?

methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate has a molecular weight of 434.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate is sourced from PubChem (CID 139359067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).