1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid

C22H29F3N4O4 — CID 155861610

IUPAC1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1=CCCCC1)N1CCOCC1c1nccc(NC2CCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c25-19(13-15-5-2-1-3-6-15)24-11-12-26-14-17(24)20-21-10-9-18(23-20)22-16-7-4-8-16;3-2(4,5)1(6)7/h5,9-10,16-17H,1-4,6-8,11-14H2,(H,21,22,23);(H,6,7)
InChIKeyHVRZYUDJYUFXPP-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.86
Rot. Bonds5

About 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid

1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155861610) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155861610
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1=CCCCC1)N1CCOCC1c1nccc(NC2CCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.C2HF3O2/c25-19(13-15-5-2-1-3-6-15)24-11-12-26-14-17(24)20-21-10-9-18(23-20)22-16-7-4-8-16;3-2(4,5)1(6)7/h5,9-10,16-17H,1-4,6-8,11-14H2,(H,21,22,23);(H,6,7)
InChIKeyHVRZYUDJYUFXPP-UHFFFAOYSA-N
XLogP3.86
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexen-1-yl-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155825836
2-(Cyclohexen-1-yl)-1-[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155830638
2-(cyclohexen-1-yl)-1-[(5R,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155830925
Cyclopent-3-en-1-yl-[3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155831499
3-Phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155832813
2-(Cyclohexen-1-yl)-1-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836113
Cyclopenten-1-yl-[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839853
2-Cyclopentyl-1-[3-[4-(2-methoxyethylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155851346
Cyclopenten-1-yl-[3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155851849
1-[3-[4-(Cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852364
cyclopenten-1-yl-[(3R)-3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone
CID 97477890
cyclopenten-1-yl-[(3S)-3-[4-(cyclopropylmethylamino)pyrimidin-2-yl]morpholin-4-yl]methanone
CID 97477891

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155861610) is 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(CC1=CCCCC1)N1CCOCC1c1nccc(NC2CCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HVRZYUDJYUFXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C2HF3O2/c25-19(13-15-5-2-1-3-6-15)24-11-12-26-14-17(24)20-21-10-9-18(23-20)22-16-7-4-8-16;3-2(4,5)1(6)7/h5,9-10,16-17H,1-4,6-8,11-14H2,(H,21,22,23);(H,6,7).
What are the key properties of 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid?
1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-2-(cyclohexen-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).