9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C21H24F3N5O4 — CID 155839264

IUPAC9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CN(Cc2ccccn2)C(=O)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.C2HF3O2/c1-15-10-21-18(22-11-15)23-8-5-19(6-9-23)14-24(17(25)13-26-19)12-16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-4,7,10-11H,5-6,8-9,12-14H2,1H3;(H,6,7)
InChIKeyBUWARAYURDRLDX-UHFFFAOYSA-N
MW467.45 g/mol
LogP2.21
Rot. Bonds3

About 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155839264) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155839264
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Name9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CN(Cc2ccccn2)C(=O)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.C2HF3O2/c1-15-10-21-18(22-11-15)23-8-5-19(6-9-23)14-24(17(25)13-26-19)12-16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-4,7,10-11H,5-6,8-9,12-14H2,1H3;(H,6,7)
InChIKeyBUWARAYURDRLDX-UHFFFAOYSA-N
XLogP2.21
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249
9-(pyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155829047
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854041
N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155857780
9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451062
9-(3-fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451051
4-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171697207
9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743030
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696964
3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155852808
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571

Frequently Asked Questions

What is the IUPAC name of 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155839264) is 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC2)CN(Cc2ccccn2)C(=O)CO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BUWARAYURDRLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.C2HF3O2/c1-15-10-21-18(22-11-15)23-8-5-19(6-9-23)14-24(17(25)13-26-19)12-16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-4,7,10-11H,5-6,8-9,12-14H2,1H3;(H,6,7).
What are the key properties of 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 467.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).