1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H23F3N4O2 — CID 118742700

IUPAC1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCN1CCCC12CCCN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4.C2HF3O2/c1-2-18-11-4-7-14(18)6-3-10-17(12-14)13-15-8-5-9-16-13;3-2(4,5)1(6)7/h5,8-9H,2-4,6-7,10-12H2,1H3;(H,6,7)
InChIKeyVYANEXOWCQSNRT-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.56
Rot. Bonds2

About 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742700) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742700
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCN1CCCC12CCCN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4.C2HF3O2/c1-2-18-11-4-7-14(18)6-3-10-17(12-14)13-15-8-5-9-16-13;3-2(4,5)1(6)7/h5,8-9H,2-4,6-7,10-12H2,1H3;(H,6,7)
InChIKeyVYANEXOWCQSNRT-UHFFFAOYSA-N
XLogP2.56
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742700) is 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCN1CCCC12CCCN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is VYANEXOWCQSNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4.C2HF3O2/c1-2-18-11-4-7-14(18)6-3-10-17(12-14)13-15-8-5-9-16-13;3-2(4,5)1(6)7/h5,8-9H,2-4,6-7,10-12H2,1H3;(H,6,7).
What are the key properties of 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 360.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).