2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C14H19F3N4O5S — CID 118742705

IUPAC2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CCN(S(C)(=O)=O)C3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4O3S.C2HF3O2/c1-19-11-5-10(13-9-14-11)15-6-12(7-15)3-4-16(8-12)20(2,17)18;3-2(4,5)1(6)7/h5,9H,3-4,6-8H2,1-2H3;(H,6,7)
InChIKeyYIMOGABWLUJGQX-UHFFFAOYSA-N
MW412.39 g/mol
LogP0.59
Rot. Bonds3

About 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118742705) has the molecular formula C14H19F3N4O5S and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118742705
Molecular FormulaC14H19F3N4O5S
Molecular Weight412.39 g/mol
Exact Mass412.10
IUPAC Name2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CCN(S(C)(=O)=O)C3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4O3S.C2HF3O2/c1-19-11-5-10(13-9-14-11)15-6-12(7-15)3-4-16(8-12)20(2,17)18;3-2(4,5)1(6)7/h5,9H,3-4,6-8H2,1-2H3;(H,6,7)
InChIKeyYIMOGABWLUJGQX-UHFFFAOYSA-N
XLogP0.59
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118742705) is 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CCN(S(C)(=O)=O)C3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is YIMOGABWLUJGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S.C2HF3O2/c1-19-11-5-10(13-9-14-11)15-6-12(7-15)3-4-16(8-12)20(2,17)18;3-2(4,5)1(6)7/h5,9H,3-4,6-8H2,1-2H3;(H,6,7).
What are the key properties of 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 412.39 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).