3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C18H24F6N4O5 — CID 155836484

IUPAC3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CC1)COCCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.2C2HF3O2/c1-17-7-3-14(4-8-17)11-18(9-10-19-12-14)13-15-5-2-6-16-13;2*3-2(4,5)1(6)7/h2,5-6H,3-4,7-12H2,1H3;2*(H,6,7)
InChIKeyOWWYQPCONNXRBM-UHFFFAOYSA-N
MW490.40 g/mol
LogP2.29
Rot. Bonds1

About 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836484) has the molecular formula C18H24F6N4O5 and a molecular weight of 490.40 g/mol. Its IUPAC name is 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836484
Molecular FormulaC18H24F6N4O5
Molecular Weight490.40 g/mol
Exact Mass490.17
IUPAC Name3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CC1)COCCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.2C2HF3O2/c1-17-7-3-14(4-8-17)11-18(9-10-19-12-14)13-15-5-2-6-16-13;2*3-2(4,5)1(6)7/h2,5-6H,3-4,7-12H2,1H3;2*(H,6,7)
InChIKeyOWWYQPCONNXRBM-UHFFFAOYSA-N
XLogP2.29
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
CID 97399487
2-(Dimethylamino)-1-(11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)ethanone
CID 97399494
2-(2-Methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742449
1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
2-Ethoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118743211
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
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-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744494
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744745
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155836484) is 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(CC1)COCCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OWWYQPCONNXRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.2C2HF3O2/c1-17-7-3-14(4-8-17)11-18(9-10-19-12-14)13-15-5-2-6-16-13;2*3-2(4,5)1(6)7/h2,5-6H,3-4,7-12H2,1H3;2*(H,6,7).
What are the key properties of 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.40 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).