2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C15H20F4N4O3 — CID 171693471

IUPAC2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C)C2(C1)CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19FN4O.C2HF3O2/c1-17-6-10(7-19-2)3-13(17)8-18(9-13)12-15-4-11(14)5-16-12;3-2(4,5)1(6)7/h4-5,10H,3,6-9H2,1-2H3;(H,6,7)
InChIKeyOXPNVORLUWGCSY-UHFFFAOYSA-N
MW380.34 g/mol
LogP1.41
Rot. Bonds3

About 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 171693471) has the molecular formula C15H20F4N4O3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID171693471
Molecular FormulaC15H20F4N4O3
Molecular Weight380.34 g/mol
Exact Mass380.15
IUPAC Name2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C)C2(C1)CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19FN4O.C2HF3O2/c1-17-6-10(7-19-2)3-13(17)8-18(9-13)12-15-4-11(14)5-16-12;3-2(4,5)1(6)7/h4-5,10H,3,6-9H2,1-2H3;(H,6,7)
InChIKeyOXPNVORLUWGCSY-UHFFFAOYSA-N
XLogP1.41
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 171693471) is 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is COCC1CN(C)C2(C1)CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is OXPNVORLUWGCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O.C2HF3O2/c1-17-6-10(7-19-2)3-13(17)8-18(9-13)12-15-4-11(14)5-16-12;3-2(4,5)1(6)7/h4-5,10H,3,6-9H2,1-2H3;(H,6,7).
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 380.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).