[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C18H21F3N6O5 — CID 155844788

IUPAC[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2C(=O)c2ccnnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O3.C2HF3O2/c1-24-8-6-17-14-3-4-18-15(21-14)13-11-25-9-7-22(13)16(23)12-2-5-19-20-10-12;3-2(4,5)1(6)7/h2-5,10,13H,6-9,11H2,1H3,(H,17,18,21);(H,6,7)
InChIKeyZUQNDBJULZHLFM-UHFFFAOYSA-N
MW458.40 g/mol
LogP1.17
Rot. Bonds6

About [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844788) has the molecular formula C18H21F3N6O5 and a molecular weight of 458.40 g/mol. Its IUPAC name is [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155844788
Molecular FormulaC18H21F3N6O5
Molecular Weight458.40 g/mol
Exact Mass458.15
IUPAC Name[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2C(=O)c2ccnnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O3.C2HF3O2/c1-24-8-6-17-14-3-4-18-15(21-14)13-11-25-9-7-22(13)16(23)12-2-5-19-20-10-12;3-2(4,5)1(6)7/h2-5,10,13H,6-9,11H2,1H3,(H,17,18,21);(H,6,7)
InChIKeyZUQNDBJULZHLFM-UHFFFAOYSA-N
XLogP1.17
TPSA139.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155844788) is [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is COCCNc1ccnc(C2COCCN2C(=O)c2ccnnc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZUQNDBJULZHLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3.C2HF3O2/c1-24-8-6-17-14-3-4-18-15(21-14)13-11-25-9-7-22(13)16(23)12-2-5-19-20-10-12;3-2(4,5)1(6)7/h2-5,10,13H,6-9,11H2,1H3,(H,17,18,21);(H,6,7).
What are the key properties of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.40 g/mol, XLogP of 1.17, 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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).