8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 155832499

About 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155832499) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 155832499
• Molecular Formula: C20H29F3N4O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.21
• IUPAC Name: 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(CC4CCOCC4)CC3)C2)nc1
• InChI: InChI=1S/C18H28N4O2.C2HF3O2/c1-6-19-17(20-7-1)21-16-12-18(24-14-16)4-8-22(9-5-18)13-15-2-10-23-11-3-15;3-2(4,5)1(6)7/h1,6-7,15-16H,2-5,8-14H2,(H,19,20,21);(H,6,7)
• InChIKey: XXRBTZDVKZRJFS-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155832499) is 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(CC4CCOCC4)CC3)C2)nc1.

What is the InChIKey of 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is XXRBTZDVKZRJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-6-19-17(20-7-1)21-16-12-18(24-14-16)4-8-22(9-5-18)13-15-2-10-23-11-3-15;3-2(4,5)1(6)7/h1,6-7,15-16H,2-5,8-14H2,(H,19,20,21);(H,6,7).

What are the key properties of 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?

8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).