4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C15H21F3N4O4 — CID 155828249

IUPAC4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCN1CCOC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O2.C2HF3O2/c1-16-5-8-19-13(9-16)10-17(6-7-18-11-13)12-14-3-2-4-15-12;3-2(4,5)1(6)7/h2-4H,5-11H2,1H3;(H,6,7)
InChIKeyJUPFAZPBQSJFNQ-UHFFFAOYSA-N
MW378.35 g/mol
LogP0.65
Rot. Bonds1

About 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155828249) has the molecular formula C15H21F3N4O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID155828249
Molecular FormulaC15H21F3N4O4
Molecular Weight378.35 g/mol
Exact Mass378.15
IUPAC Name4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCN1CCOC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O2.C2HF3O2/c1-16-5-8-19-13(9-16)10-17(6-7-18-11-13)12-14-3-2-4-15-12;3-2(4,5)1(6)7/h2-4H,5-11H2,1H3;(H,6,7)
InChIKeyJUPFAZPBQSJFNQ-UHFFFAOYSA-N
XLogP0.65
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Methyl-1-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)propan-1-one
CID 118740967
8-Pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118740969
4-Methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118740971
N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide
CID 118744485
N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 118744054
N,N-dimethyl-2-(4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)acetamide;2,2,2-trifluoroacetic acid
CID 118744484
2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744486
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
4-(5-Fluoropyrimidin-2-yl)-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131639872
Acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate
CID 66879900
Acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66881160
2-(4-Pyrimidin-2-ylpiperazin-1-yl)ethyl acetate
CID 102268621

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155828249) is 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is CN1CCOC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is JUPFAZPBQSJFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.C2HF3O2/c1-16-5-8-19-13(9-16)10-17(6-7-18-11-13)12-14-3-2-4-15-12;3-2(4,5)1(6)7/h2-4H,5-11H2,1H3;(H,6,7).
What are the key properties of 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 378.35 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).