pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

C20H23F3N6O4 — CID 155839147

IUPACpyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H22N6O2.C2HF3O2/c25-16(15-2-8-19-13-22-15)24-9-4-18(5-10-24)12-14(3-11-26-18)23-17-20-6-1-7-21-17;3-2(4,5)1(6)7/h1-2,6-8,13-14H,3-5,9-12H2,(H,20,21,23);(H,6,7)
InChIKeyZBJQSZNKHJJGDG-UHFFFAOYSA-N
MW468.44 g/mol
LogP2.17
Rot. Bonds3

About pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid

pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155839147) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155839147
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Namepyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H22N6O2.C2HF3O2/c25-16(15-2-8-19-13-22-15)24-9-4-18(5-10-24)12-14(3-11-26-18)23-17-20-6-1-7-21-17;3-2(4,5)1(6)7/h1-2,6-8,13-14H,3-5,9-12H2,(H,20,21,23);(H,6,7)
InChIKeyZBJQSZNKHJJGDG-UHFFFAOYSA-N
XLogP2.17
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828842
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832684
Pyrazin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839212
Pyridin-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155846838
[(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847420
[3-[4-(Cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848092
(1-Methylimidazol-4-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848257
Pyridazin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860537
[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155862307
[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155869215
5-bromo-N-(1-oxa-9-azaspiro[5.5]undecan-4-yl)pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166276600
pyrimidin-4-yl-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477786

Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155839147) is pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncn1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.
What is the InChIKey of pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZBJQSZNKHJJGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C2HF3O2/c25-16(15-2-8-19-13-22-15)24-9-4-18(5-10-24)12-14(3-11-26-18)23-17-20-6-1-7-21-17;3-2(4,5)1(6)7/h1-2,6-8,13-14H,3-5,9-12H2,(H,20,21,23);(H,6,7).
What are the key properties of pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).