2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C18H20F3N5O5 — CID 155863762

IUPAC2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(Oc4cnccn4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O3.C2HF3O2/c1-22-14-6-13(19-11-20-14)21-9-16(10-21)7-12(2-5-23-16)24-15-8-17-3-4-18-15;3-2(4,5)1(6)7/h3-4,6,8,11-12H,2,5,7,9-10H2,1H3;(H,6,7)
InChIKeyQBTDFLLJPFNCFE-UHFFFAOYSA-N
MW443.38 g/mol
LogP1.73
Rot. Bonds4

About 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155863762) has the molecular formula C18H20F3N5O5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155863762
Molecular FormulaC18H20F3N5O5
Molecular Weight443.38 g/mol
Exact Mass443.14
IUPAC Name2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(Oc4cnccn4)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O3.C2HF3O2/c1-22-14-6-13(19-11-20-14)21-9-16(10-21)7-12(2-5-23-16)24-15-8-17-3-4-18-15;3-2(4,5)1(6)7/h3-4,6,8,11-12H,2,5,7,9-10H2,1H3;(H,6,7)
InChIKeyQBTDFLLJPFNCFE-UHFFFAOYSA-N
XLogP1.73
TPSA119.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839920
8-Pyrazin-2-yloxy-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155845002
8-Ethoxy-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155850741
2-(6-Methoxypyrimidin-4-yl)-8-[2-(6-methylpyrazin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155851968
2-(6-Methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155863747
2-(6-Methoxypyrimidin-4-yl)-8-(6-methylpyrazin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155865541
(8R)-2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124793927
(8S)-2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124793928
(8R)-2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124797575
(8S)-2-(6-methoxypyrimidin-4-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124797576
(8R)-2-(6-methoxypyrimidin-4-yl)-8-(2-pyrazin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124799362
(8S)-2-(6-methoxypyrimidin-4-yl)-8-(2-pyrazin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124799364

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155863762) is 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CC(Oc4cnccn4)CCO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is QBTDFLLJPFNCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.C2HF3O2/c1-22-14-6-13(19-11-20-14)21-9-16(10-21)7-12(2-5-23-16)24-15-8-17-3-4-18-15;3-2(4,5)1(6)7/h3-4,6,8,11-12H,2,5,7,9-10H2,1H3;(H,6,7).
What are the key properties of 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 443.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxypyrimidin-4-yl)-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).