2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 171696606

IUPAC2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2C2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-21-10-8-17-15-6-7-18-16(19-15)14-12-22-11-9-20(14)13-4-2-3-5-13;3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyPEXPNJMMLUDLOP-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.48
Rot. Bonds6

About 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 171696606) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID171696606
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2C2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-21-10-8-17-15-6-7-18-16(19-15)14-12-22-11-9-20(14)13-4-2-3-5-13;3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyPEXPNJMMLUDLOP-UHFFFAOYSA-N
XLogP2.48
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 171696606) is 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is COCCNc1ccnc(C2COCCN2C2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PEXPNJMMLUDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-21-10-8-17-15-6-7-18-16(19-15)14-12-22-11-9-20(14)13-4-2-3-5-13;3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18,19);(H,6,7).
What are the key properties of 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).