2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H27F3N4O2 — CID 118745317

IUPAC2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCCN(CC4CC4)C3)CC2)nc1
InChIInChI=1S/C17H26N4.C2HF3O2/c1-5-17(14-20(10-1)13-15-3-4-15)6-11-21(12-7-17)16-18-8-2-9-19-16;3-2(4,5)1(6)7/h2,8-9,15H,1,3-7,10-14H2;(H,6,7)
InChIKeySGWXTIQFTYHZLR-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.20
Rot. Bonds3

About 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118745317) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118745317
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCCN(CC4CC4)C3)CC2)nc1
InChIInChI=1S/C17H26N4.C2HF3O2/c1-5-17(14-20(10-1)13-15-3-4-15)6-11-21(12-7-17)16-18-8-2-9-19-16;3-2(4,5)1(6)7/h2,8-9,15H,1,3-7,10-14H2;(H,6,7)
InChIKeySGWXTIQFTYHZLR-UHFFFAOYSA-N
XLogP3.20
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118745317) is 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCCN(CC4CC4)C3)CC2)nc1.
What is the InChIKey of 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is SGWXTIQFTYHZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.C2HF3O2/c1-5-17(14-20(10-1)13-15-3-4-15)6-11-21(12-7-17)16-18-8-2-9-19-16;3-2(4,5)1(6)7/h2,8-9,15H,1,3-7,10-14H2;(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 400.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).