2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 155838927

About 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155838927) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• PubChem CID: 155838927
• Molecular Formula: C20H27F3N6O3
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.21
• IUPAC Name: 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccnc1CN1CCCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N6O.C2HF3O2/c1-22-9-7-19-16(22)12-23-8-2-4-18(13-23)14-24(10-11-25-15-18)17-20-5-3-6-21-17;3-2(4,5)1(6)7/h3,5-7,9H,2,4,8,10-15H2,1H3;(H,6,7)
• InChIKey: WHESLBZWDUUCER-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155838927) is 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The InChIKey is WHESLBZWDUUCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c1-22-9-7-19-16(22)12-23-8-2-4-18(13-23)14-24(10-11-25-15-18)17-20-5-3-6-21-17;3-2(4,5)1(6)7/h3,5-7,9H,2,4,8,10-15H2,1H3;(H,6,7).

What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).