7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O6 — CID 155836343

IUPAC7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-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(CN4CCOCC4)CO3)C2)nc1
InChIInChI=1S/C16H24N4O2.2C2HF3O2/c1-4-17-15(18-5-1)20-12-16(13-20)3-2-14(11-22-16)10-19-6-8-21-9-7-19;2*3-2(4,5)1(6)7/h1,4-5,14H,2-3,6-13H2;2*(H,6,7)
InChIKeyOXCJGWBJDPZMFG-UHFFFAOYSA-N
MW532.44 g/mol
LogP2.06
Rot. Bonds3

About 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836343) has the molecular formula C20H26F6N4O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836343
Molecular FormulaC20H26F6N4O6
Molecular Weight532.44 g/mol
Exact Mass532.18
IUPAC Name7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-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(CN4CCOCC4)CO3)C2)nc1
InChIInChI=1S/C16H24N4O2.2C2HF3O2/c1-4-17-15(18-5-1)20-12-16(13-20)3-2-14(11-22-16)10-19-6-8-21-9-7-19;2*3-2(4,5)1(6)7/h1,4-5,14H,2-3,6-13H2;2*(H,6,7)
InChIKeyOXCJGWBJDPZMFG-UHFFFAOYSA-N
XLogP2.06
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
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
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
9-(Cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746936
2-(5-Fluoropyrimidin-2-yl)-7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 133140517
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
1-(Cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155825144

Frequently Asked Questions

What is the IUPAC name of 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155836343) is 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-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(CN4CCOCC4)CO3)C2)nc1.
What is the InChIKey of 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OXCJGWBJDPZMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.2C2HF3O2/c1-4-17-15(18-5-1)20-12-16(13-20)3-2-14(11-22-16)10-19-6-8-21-9-7-19;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 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).