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

C20H28F6N4O6 — CID 155828988

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

2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828988) has the molecular formula C20H28F6N4O6 and a molecular weight of 534.45 g/mol. Its IUPAC name is 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828988
• Molecular Formula: C20H28F6N4O6
• Molecular Weight: 534.45 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCNc1ccnc(C2COCCN2C2CCCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N4O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18,19);2*(H,6,7)
• InChIKey: NNMZNMCETDETAV-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155828988) is 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is COCCNc1ccnc(C2COCCN2C2CCCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NNMZNMCETDETAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18,19);2*(H,6,7).

What are the key properties of 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).