1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C15H21F3N4O3 — CID 118742714

IUPAC1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-18-10-9-17-8-4-13(17)3-7-16(11-13)12-14-5-2-6-15-12;3-2(4,5)1(6)7/h2,5-6H,3-4,7-11H2,1H3;(H,6,7)
InChIKeyJADHINRLEMNLCA-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.41
Rot. Bonds4

About 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118742714) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118742714
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-18-10-9-17-8-4-13(17)3-7-16(11-13)12-14-5-2-6-15-12;3-2(4,5)1(6)7/h2,5-6H,3-4,7-11H2,1H3;(H,6,7)
InChIKeyJADHINRLEMNLCA-UHFFFAOYSA-N
XLogP1.41
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118742714) is 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is COCCN1CCC12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is JADHINRLEMNLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.C2HF3O2/c1-18-10-9-17-8-4-13(17)3-7-16(11-13)12-14-5-2-6-15-12;3-2(4,5)1(6)7/h2,5-6H,3-4,7-11H2,1H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 362.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).