7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C16H23F3N4O2 — CID 118745403

IUPAC7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4.C2HF3O2/c1-12(2)8-17-7-4-14(9-17)10-18(11-14)13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,12H,4,7-11H2,1-2H3;(H,6,7)
InChIKeyRWIHMEFSKIDBPB-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.28
Rot. Bonds3

About 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118745403) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118745403
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4.C2HF3O2/c1-12(2)8-17-7-4-14(9-17)10-18(11-14)13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,12H,4,7-11H2,1-2H3;(H,6,7)
InChIKeyRWIHMEFSKIDBPB-UHFFFAOYSA-N
XLogP2.28
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118745403) is 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CC(C)CN1CCC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is RWIHMEFSKIDBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4.C2HF3O2/c1-12(2)8-17-7-4-14(9-17)10-18(11-14)13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,12H,4,7-11H2,1-2H3;(H,6,7).
What are the key properties of 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 360.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).