3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol

C20H24F6N5O2+ — CID 118190864

About 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol

3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol (PubChem CID 118190864) has the molecular formula C20H24F6N5O2+ and a molecular weight of 480.43 g/mol. Its IUPAC name is 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol
• PubChem CID: 118190864
• Molecular Formula: C20H24F6N5O2+
• Molecular Weight: 480.43 g/mol
• Exact Mass: 480.18
• IUPAC Name: 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol
• SMILES: CC1(C)C(O)C(C)(C)C1Nc1nc(NCc2c[n+](O)ccc2C(F)(F)F)ncc1C(F)(F)F
• InChI: InChI=1S/C20H24F6N5O2/c1-17(2)14(18(3,4)15(17)32)29-13-12(20(24,25)26)8-28-16(30-13)27-7-10-9-31(33)6-5-11(10)19(21,22)23/h5-6,8-9,14-15,32-33H,7H2,1-4H3,(H2,27,28,29,30)/q+1
• InChIKey: OBAQXFAUSOUMPS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 94.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.43
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol?

The IUPAC name of 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol (CID 118190864) is 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol.

What is the SMILES notation for 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol?

The canonical SMILES for 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol is CC1(C)C(O)C(C)(C)C1Nc1nc(NCc2c[n+](O)ccc2C(F)(F)F)ncc1C(F)(F)F.

What is the InChIKey of 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol?

The InChIKey is OBAQXFAUSOUMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N5O2/c1-17(2)14(18(3,4)15(17)32)29-13-12(20(24,25)26)8-28-16(30-13)27-7-10-9-31(33)6-5-11(10)19(21,22)23/h5-6,8-9,14-15,32-33H,7H2,1-4H3,(H2,27,28,29,30)/q+1.

What are the key properties of 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol?

3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol has a molecular weight of 480.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2,4,4-tetramethylcyclobutan-1-ol is sourced from PubChem (CID 118190864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).