N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid

C18H26F3N5O4 — CID 155851482

IUPACN,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCC2(CC1)CC(Nc1ncccn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)14(22)11-21-8-4-16(5-9-21)10-13(12-23-16)19-15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyPHNVOASQEXFXBH-UHFFFAOYSA-N
MW433.43 g/mol
LogP1.23
Rot. Bonds4

About N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155851482) has the molecular formula C18H26F3N5O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155851482
Molecular FormulaC18H26F3N5O4
Molecular Weight433.43 g/mol
Exact Mass433.19
IUPAC NameN,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCC2(CC1)CC(Nc1ncccn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)14(22)11-21-8-4-16(5-9-21)10-13(12-23-16)19-15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyPHNVOASQEXFXBH-UHFFFAOYSA-N
XLogP1.23
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-ethyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739784
N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743078
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743790
2-(Dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118745071
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
1-(2,2-dimethylmorpholin-4-yl)-2-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone
CID 164642163
2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166853983
1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166854310
1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166854408

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155851482) is N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCC2(CC1)CC(Nc1ncccn1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PHNVOASQEXFXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)14(22)11-21-8-4-16(5-9-21)10-13(12-23-16)19-15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,17,18,19);(H,6,7).
What are the key properties of N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).