3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O6 — CID 155837993

IUPAC3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1
InChIInChI=1S/C16H24N4O2.2C2HF3O2/c1-4-17-15(18-5-1)20-6-2-16(3-7-20)12-14(13-22-16)19-8-10-21-11-9-19;2*3-2(4,5)1(6)7/h1,4-5,14H,2-3,6-13H2;2*(H,6,7)
InChIKeyKUDNQRKBHLDQQO-UHFFFAOYSA-N
MW532.44 g/mol
LogP2.20
Rot. Bonds2

About 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837993) has the molecular formula C20H26F6N4O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837993
Molecular FormulaC20H26F6N4O6
Molecular Weight532.44 g/mol
Exact Mass532.18
IUPAC Name3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1
InChIInChI=1S/C16H24N4O2.2C2HF3O2/c1-4-17-15(18-5-1)20-6-2-16(3-7-20)12-14(13-22-16)19-8-10-21-11-9-19;2*3-2(4,5)1(6)7/h1,4-5,14H,2-3,6-13H2;2*(H,6,7)
InChIKeyKUDNQRKBHLDQQO-UHFFFAOYSA-N
XLogP2.20
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
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
Oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745075
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
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

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155837993) is 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1.
What is the InChIKey of 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KUDNQRKBHLDQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.2C2HF3O2/c1-4-17-15(18-5-1)20-6-2-16(3-7-20)12-14(13-22-16)19-8-10-21-11-9-19;2*3-2(4,5)1(6)7/h1,4-5,14H,2-3,6-13H2;2*(H,6,7).
What are the key properties of 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).