8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 155828459

IUPAC8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC3(C2)OCCC3CCOCC2CCOCC2)nc1
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-6-19-17(20-7-1)21-13-18(14-21)16(5-11-24-18)4-10-23-12-15-2-8-22-9-3-15;3-2(4,5)1(6)7/h1,6-7,15-16H,2-5,8-14H2;(H,6,7)
InChIKeyAVRSZHQYIGEHNT-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.54
Rot. Bonds6

About 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155828459) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155828459
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC3(C2)OCCC3CCOCC2CCOCC2)nc1
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-6-19-17(20-7-1)21-13-18(14-21)16(5-11-24-18)4-10-23-12-15-2-8-22-9-3-15;3-2(4,5)1(6)7/h1,6-7,15-16H,2-5,8-14H2;(H,6,7)
InChIKeyAVRSZHQYIGEHNT-UHFFFAOYSA-N
XLogP2.54
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
(8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124784128
(8R)-2-(5-fluoropyrimidin-2-yl)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124784129
2-(5-Fluoropyrimidin-2-yl)-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 131654712
2-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886902
9-(Oxolan-3-yl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827060
3-(Cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830329
3-(Oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830332
N,N-dimethyl-1-(2-pyrimidin-2-yl-6-oxa-2-azaspiro[3.4]octan-7-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155832707
2-Pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155834560
N,N-dimethyl-6-[8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 155834860
4-(2-Methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836267

Frequently Asked Questions

What is the IUPAC name of 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155828459) is 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CC3(C2)OCCC3CCOCC2CCOCC2)nc1.
What is the InChIKey of 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is AVRSZHQYIGEHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-6-19-17(20-7-1)21-13-18(14-21)16(5-11-24-18)4-10-23-12-15-2-8-22-9-3-15;3-2(4,5)1(6)7/h1,6-7,15-16H,2-5,8-14H2;(H,6,7).
What are the key properties of 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).