4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C20H22F3N5O4 — CID 118745256

IUPAC4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(c3ncccn3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C18H21N5O2.C2HF3O2/c24-16-13-25-18(14-23(16)12-15-4-1-2-7-19-15)5-10-22(11-6-18)17-20-8-3-9-21-17;3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-14H2;(H,6,7)
InChIKeyNHBHXAHLRNUXGK-UHFFFAOYSA-N
MW453.42 g/mol
LogP1.90
Rot. Bonds3

About 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745256) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118745256
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(c3ncccn3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C18H21N5O2.C2HF3O2/c24-16-13-25-18(14-23(16)12-15-4-1-2-7-19-15)5-10-22(11-6-18)17-20-8-3-9-21-17;3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-14H2;(H,6,7)
InChIKeyNHBHXAHLRNUXGK-UHFFFAOYSA-N
XLogP1.90
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118745256) is 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(c3ncccn3)CC2)CN1Cc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NHBHXAHLRNUXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.C2HF3O2/c24-16-13-25-18(14-23(16)12-15-4-1-2-7-19-15)5-10-22(11-6-18)17-20-8-3-9-21-17;3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-14H2;(H,6,7).
What are the key properties of 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).