8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O6 — CID 155861646

IUPAC8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CCN(C)C2(C1)CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.2C2HF3O2/c1-18-5-4-12(8-20-2)7-15(18)9-19(10-15)13-6-14(21-3)17-11-16-13;2*3-2(4,5)1(6)7/h6,11-12H,4-5,7-10H2,1-3H3;2*(H,6,7)
InChIKeyBGIJEOLOJYJXEO-UHFFFAOYSA-N
MW520.43 g/mol
LogP2.30
Rot. Bonds4

About 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861646) has the molecular formula C19H26F6N4O6 and a molecular weight of 520.43 g/mol. Its IUPAC name is 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155861646
Molecular FormulaC19H26F6N4O6
Molecular Weight520.43 g/mol
Exact Mass520.18
IUPAC Name8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CCN(C)C2(C1)CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.2C2HF3O2/c1-18-5-4-12(8-20-2)7-15(18)9-19(10-15)13-6-14(21-3)17-11-16-13;2*3-2(4,5)1(6)7/h6,11-12H,4-5,7-10H2,1-3H3;2*(H,6,7)
InChIKeyBGIJEOLOJYJXEO-UHFFFAOYSA-N
XLogP2.30
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155861646) is 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is COCC1CCN(C)C2(C1)CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BGIJEOLOJYJXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.2C2HF3O2/c1-18-5-4-12(8-20-2)7-15(18)9-19(10-15)13-6-14(21-3)17-11-16-13;2*3-2(4,5)1(6)7/h6,11-12H,4-5,7-10H2,1-3H3;2*(H,6,7).
What are the key properties of 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).