[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C18H23F3N6O5 — CID 155834258

About [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834258) has the molecular formula C18H23F3N6O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155834258
• Molecular Formula: C18H23F3N6O5
• Molecular Weight: 460.41 g/mol
• Exact Mass: 460.17
• IUPAC Name: [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COCCNc1ccnc(C2COCCN2C(=O)c2ccn(C)n2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22N6O3.C2HF3O2/c1-21-7-4-12(20-21)16(23)22-8-10-25-11-13(22)15-18-5-3-14(19-15)17-6-9-24-2;3-2(4,5)1(6)7/h3-5,7,13H,6,8-11H2,1-2H3,(H,17,18,19);(H,6,7)
• InChIKey: NLAYGGBETVCMJA-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155834258) is [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is COCCNc1ccnc(C2COCCN2C(=O)c2ccn(C)n2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NLAYGGBETVCMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3.C2HF3O2/c1-21-7-4-12(20-21)16(23)22-8-10-25-11-13(22)15-18-5-3-14(19-15)17-6-9-24-2;3-2(4,5)1(6)7/h3-5,7,13H,6,8-11H2,1-2H3,(H,17,18,19);(H,6,7).

What are the key properties of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?

[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).