2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O5 — CID 155834560

IUPAC2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCC(CN4CCCC4)CO3)C2)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-2-9-19(8-1)10-14-4-5-16(21-11-14)12-20(13-16)15-17-6-3-7-18-15;2*3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2;2*(H,6,7)
InChIKeyGJGQRJXKVFCKFE-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.82
Rot. Bonds3

About 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834560) has the molecular formula C20H26F6N4O5 and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834560
Molecular FormulaC20H26F6N4O5
Molecular Weight516.44 g/mol
Exact Mass516.18
IUPAC Name2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCC(CN4CCCC4)CO3)C2)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-2-9-19(8-1)10-14-4-5-16(21-11-14)12-20(13-16)15-17-6-3-7-18-15;2*3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2;2*(H,6,7)
InChIKeyGJGQRJXKVFCKFE-UHFFFAOYSA-N
XLogP2.82
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
11-(Cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743549
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
2-(2-Methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745405
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
9-(Cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746936
2-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886902
9-(Cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155823507
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155834560) is 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCC(CN4CCCC4)CO3)C2)nc1.
What is the InChIKey of 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GJGQRJXKVFCKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.2C2HF3O2/c1-2-9-19(8-1)10-14-4-5-16(21-11-14)12-20(13-16)15-17-6-3-7-18-15;2*3-2(4,5)1(6)7/h3,6-7,14H,1-2,4-5,8-13H2;2*(H,6,7).
What are the key properties of 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).