2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H25F3N6O2 — CID 155823419

About 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155823419) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 155823419
• Molecular Formula: C19H25F3N6O2
• Molecular Weight: 426.44 g/mol
• Exact Mass: 426.20
• IUPAC Name: 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccnc1CN1CCC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N6.C2HF3O2/c1-21-11-8-18-15(21)12-22-10-5-17(13-22)4-2-9-23(14-17)16-19-6-3-7-20-16;3-2(4,5)1(6)7/h3,6-8,11H,2,4-5,9-10,12-14H2,1H3;(H,6,7)
• InChIKey: NMYOQQGKAQQYEC-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.44
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155823419) is 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is NMYOQQGKAQQYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-21-11-8-18-15(21)12-22-10-5-17(13-22)4-2-9-23(14-17)16-19-6-3-7-20-16;3-2(4,5)1(6)7/h3,6-8,11H,2,4-5,9-10,12-14H2,1H3;(H,6,7).

What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).