N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid

C17H25F3N4O4 — CID 155848845

IUPACN,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CC1COC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-18(2)9-13-8-15(21-10-13)11-19(6-7-20-12-15)14-16-4-3-5-17-14;3-2(4,5)1(6)7/h3-5,13H,6-12H2,1-2H3;(H,6,7)
InChIKeyIJVZMPSIRGGQDL-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.28
Rot. Bonds3

About N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid

N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 155848845) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID155848845
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC NameN,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CC1COC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-18(2)9-13-8-15(21-10-13)11-19(6-7-20-12-15)14-16-4-3-5-17-14;3-2(4,5)1(6)7/h3-5,13H,6-12H2,1-2H3;(H,6,7)
InChIKeyIJVZMPSIRGGQDL-UHFFFAOYSA-N
XLogP1.28
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

11-(Cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743549
N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 118744054
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
10-(Cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746974
4-Methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155828249
8-[2-(Oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155828459
2-(Oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829197
3-(Cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830329
3-(Oxan-4-ylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830332
N,N-dimethyl-2-(2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 155832175

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid (CID 155848845) is N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid is CN(C)CC1COC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is IJVZMPSIRGGQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-18(2)9-13-8-15(21-10-13)11-19(6-7-20-12-15)14-16-4-3-5-17-14;3-2(4,5)1(6)7/h3-5,13H,6-12H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).