N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C25H25F3N8O3 — CID 175956892

About N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 175956892) has the molecular formula C25H25F3N8O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

• Compound Name: N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
• PubChem CID: 175956892
• Molecular Formula: C25H25F3N8O3
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.20
• IUPAC Name: N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
• SMILES: Cc1ncnc(OCCN(C)C)c1-c1ccc(C[n+]2cc(N=C([O-])Nc3cccc(C(F)(F)F)c3)on2)nc1
• InChI: InChI=1S/C25H25F3N8O3/c1-16-22(23(31-15-30-16)38-10-9-35(2)3)17-7-8-20(29-12-17)13-36-14-21(39-34-36)33-24(37)32-19-6-4-5-18(11-19)25(26,27)28/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H-,32,33,34,37)
• InChIKey: RCCQGUWPTDCULB-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 128.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?

The IUPAC name of N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 175956892) is N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

What is the SMILES notation for N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?

The canonical SMILES for N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is Cc1ncnc(OCCN(C)C)c1-c1ccc(C[n+]2cc(N=C([O-])Nc3cccc(C(F)(F)F)c3)on2)nc1.

What is the InChIKey of N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?

The InChIKey is RCCQGUWPTDCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O3/c1-16-22(23(31-15-30-16)38-10-9-35(2)3)17-7-8-20(29-12-17)13-36-14-21(39-34-36)33-24(37)32-19-6-4-5-18(11-19)25(26,27)28/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H-,32,33,34,37).

What are the key properties of N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?

N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 542.52 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 175956892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).