4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C20H24F3N5O4 — CID 118742930

IUPAC4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCOC3(COCCN(c4ncccn4)C3)C2)nc1
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-2-5-19-16(4-1)12-22-8-11-25-18(13-22)14-23(9-10-24-15-18)17-20-6-3-7-21-17;3-2(4,5)1(6)7/h1-7H,8-15H2;(H,6,7)
InChIKeyDPLWHNSZGYOVHP-UHFFFAOYSA-N
MW455.44 g/mol
LogP1.61
Rot. Bonds3

About 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118742930) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118742930
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCOC3(COCCN(c4ncccn4)C3)C2)nc1
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-2-5-19-16(4-1)12-22-8-11-25-18(13-22)14-23(9-10-24-15-18)17-20-6-3-7-21-17;3-2(4,5)1(6)7/h1-7H,8-15H2;(H,6,7)
InChIKeyDPLWHNSZGYOVHP-UHFFFAOYSA-N
XLogP1.61
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118742930) is 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCOC3(COCCN(c4ncccn4)C3)C2)nc1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is DPLWHNSZGYOVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C2HF3O2/c1-2-5-19-16(4-1)12-22-8-11-25-18(13-22)14-23(9-10-24-15-18)17-20-6-3-7-21-17;3-2(4,5)1(6)7/h1-7H,8-15H2;(H,6,7).
What are the key properties of 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).