2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O5S — CID 155828411

IUPAC2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-4-18-16(19-5-1)21-6-3-17(13-21)12-20(7-8-22-14-17)10-15-2-9-23-11-15;2*3-2(4,5)1(6)7/h1-2,4-5,9,11H,3,6-8,10,12-14H2;2*(H,6,7)
InChIKeyZKHFWRPMSGHAKY-UHFFFAOYSA-N
MW558.50 g/mol
LogP3.53
Rot. Bonds3

About 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828411) has the molecular formula C21H24F6N4O5S and a molecular weight of 558.50 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828411
Molecular FormulaC21H24F6N4O5S
Molecular Weight558.50 g/mol
Exact Mass558.14
IUPAC Name2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(Cc4ccsc4)C3)C2)nc1
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-4-18-16(19-5-1)21-6-3-17(13-21)12-20(7-8-22-14-17)10-15-2-9-23-11-15;2*3-2(4,5)1(6)7/h1-2,4-5,9,11H,3,6-8,10,12-14H2;2*(H,6,7)
InChIKeyZKHFWRPMSGHAKY-UHFFFAOYSA-N
XLogP3.53
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(5-Fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746955
8-Pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742938
2-(5-Fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745154
2-(5-Ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745458
4-[[7-(Thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746179
11-Pyrimidin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746650
4-(5-Fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746946
(4aR,7aS)-4-pyrimidin-2-yl-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023031
4-[(4aR,7aS)-6-(thiophen-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127023305
[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824471
11-Pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155824582
3-(4-Morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155827817

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155828411) is 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(Cc4ccsc4)C3)C2)nc1.
What is the InChIKey of 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZKHFWRPMSGHAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.2C2HF3O2/c1-4-18-16(19-5-1)21-6-3-17(13-21)12-20(7-8-22-14-17)10-15-2-9-23-11-15;2*3-2(4,5)1(6)7/h1-2,4-5,9,11H,3,6-8,10,12-14H2;2*(H,6,7).
What are the key properties of 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.50 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).