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

C19H27F3N4O6 — CID 155827454

IUPAC[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2C(=O)C2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O4.C2HF3O2/c1-23-10-6-18-15-2-5-19-16(20-15)14-12-25-11-7-21(14)17(22)13-3-8-24-9-4-13;3-2(4,5)1(6)7/h2,5,13-14H,3-4,6-12H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyOFGGMEMQXIEXTL-UHFFFAOYSA-N
MW464.44 g/mol
LogP1.49
Rot. Bonds6

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

[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827454) has the molecular formula C19H27F3N4O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155827454
Molecular FormulaC19H27F3N4O6
Molecular Weight464.44 g/mol
Exact Mass464.19
IUPAC Name[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2C(=O)C2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O4.C2HF3O2/c1-23-10-6-18-15-2-5-19-16(20-15)14-12-25-11-7-21(14)17(22)13-3-8-24-9-4-13;3-2(4,5)1(6)7/h2,5,13-14H,3-4,6-12H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyOFGGMEMQXIEXTL-UHFFFAOYSA-N
XLogP1.49
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155827454) is [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is COCCNc1ccnc(C2COCCN2C(=O)C2CCOCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OFGGMEMQXIEXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4.C2HF3O2/c1-23-10-6-18-15-2-5-19-16(20-15)14-12-25-11-7-21(14)17(22)13-3-8-24-9-4-13;3-2(4,5)1(6)7/h2,5,13-14H,3-4,6-12H2,1H3,(H,18,19,20);(H,6,7).
What are the key properties of [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).