2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 155827596

About 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid

2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 155827596) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 155827596
• Molecular Formula: C18H27F3N4O4
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid
• SMILES: COCC1CC2(CCN(CCO)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N4O2.C2HF3O2/c1-22-12-14-11-16(3-7-19(8-4-16)9-10-21)13-20(14)15-17-5-2-6-18-15;3-2(4,5)1(6)7/h2,5-6,14,21H,3-4,7-13H2,1H3;(H,6,7)
• InChIKey: OWRXBHZVJBQVPQ-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid (CID 155827596) is 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(CCO)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid?

The InChIKey is OWRXBHZVJBQVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-22-12-14-11-16(3-7-19(8-4-16)9-10-21)13-20(14)15-17-5-2-6-18-15;3-2(4,5)1(6)7/h2,5-6,14,21H,3-4,7-13H2,1H3;(H,6,7).

What are the key properties of 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid?

2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).