methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate

C18H23F3N4O2 — CID 163211855

IUPACmethyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate
SMILESCOC(=O)CC1CC2(C1)CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2
InChIInChI=1S/C18H23F3N4O2/c1-11-3-4-25(11)16-22-13(18(19,20)21)6-14(23-16)24-9-17(10-24)7-12(8-17)5-15(26)27-2/h6,11-12H,3-5,7-10H2,1-2H3
InChIKeyARCAASAAWNWXDM-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate

methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate (PubChem CID 163211855) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate
PubChem CID163211855
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate
SMILESCOC(=O)CC1CC2(C1)CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2
InChIInChI=1S/C18H23F3N4O2/c1-11-3-4-25(11)16-22-13(18(19,20)21)6-14(23-16)24-9-17(10-24)7-12(8-17)5-15(26)27-2/h6,11-12H,3-5,7-10H2,1-2H3
InChIKeyARCAASAAWNWXDM-UHFFFAOYSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylic acid
CID 156549059
3-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propanoic acid
CID 172471718
methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 130204564
Methyl 2-[3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 130204565
methyl 2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 141530764
methyl 2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
CID 153554462
methyl 2-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 154636928
2-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154636930
2-[1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154636935
Methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 155676387
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 155893086

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate (CID 163211855) is methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate is COC(=O)CC1CC2(C1)CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2.
What is the InChIKey of methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate?
The InChIKey is ARCAASAAWNWXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-11-3-4-25(11)16-22-13(18(19,20)21)6-14(23-16)24-9-17(10-24)7-12(8-17)5-15(26)27-2/h6,11-12H,3-5,7-10H2,1-2H3.
What are the key properties of methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate?
methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate has a molecular weight of 384.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetate is sourced from PubChem (CID 163211855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).