2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C16H21F3N4O3 — CID 118742463

IUPAC2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CCN(c3ncccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-2-17-9-4-14(12(17)19)5-10-18(11-6-14)13-15-7-3-8-16-13;3-2(4,5)1(6)7/h3,7-8H,2,4-6,9-11H2,1H3;(H,6,7)
InChIKeyPUBGCVPNVOXCRA-UHFFFAOYSA-N
MW374.36 g/mol
LogP1.95
Rot. Bonds2

About 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742463) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742463
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CCN(c3ncccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-2-17-9-4-14(12(17)19)5-10-18(11-6-14)13-15-7-3-8-16-13;3-2(4,5)1(6)7/h3,7-8H,2,4-6,9-11H2,1H3;(H,6,7)
InChIKeyPUBGCVPNVOXCRA-UHFFFAOYSA-N
XLogP1.95
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118742463) is 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CCN1CCC2(CCN(c3ncccn3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PUBGCVPNVOXCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.C2HF3O2/c1-2-17-9-4-14(12(17)19)5-10-18(11-6-14)13-15-7-3-8-16-13;3-2(4,5)1(6)7/h3,7-8H,2,4-6,9-11H2,1H3;(H,6,7).
What are the key properties of 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 374.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).