2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

C18H27F3N4O3 — CID 171696649

IUPAC2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-12(2)18-15-7-8-17-16(19-15)14-11-21-10-9-20(14)13-5-3-4-6-13;3-2(4,5)1(6)7/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyWBHPZJYKZKYLKT-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.25
Rot. Bonds4

About 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 171696649) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID171696649
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-12(2)18-15-7-8-17-16(19-15)14-11-21-10-9-20(14)13-5-3-4-6-13;3-2(4,5)1(6)7/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyWBHPZJYKZKYLKT-UHFFFAOYSA-N
XLogP3.25
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 171696649) is 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is CC(C)Nc1ccnc(C2COCCN2C2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WBHPZJYKZKYLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-12(2)18-15-7-8-17-16(19-15)14-11-21-10-9-20(14)13-5-3-4-6-13;3-2(4,5)1(6)7/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,17,18,19);(H,6,7).
What are the key properties of 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).