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

C17H23F3N4O4 — CID 155852364

IUPAC1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC1c1nccc(NC2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-11(20)19-8-9-21-10-13(19)15-16-7-6-14(18-15)17-12-4-2-3-5-12;3-2(4,5)1(6)7/h6-7,12-13H,2-5,8-10H2,1H3,(H,16,17,18);(H,6,7)
InChIKeyLOXMEUMIYJYWSK-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.38
Rot. Bonds3

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

1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155852364) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155852364
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC1c1nccc(NC2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-11(20)19-8-9-21-10-13(19)15-16-7-6-14(18-15)17-12-4-2-3-5-12;3-2(4,5)1(6)7/h6-7,12-13H,2-5,8-10H2,1H3,(H,16,17,18);(H,6,7)
InChIKeyLOXMEUMIYJYWSK-UHFFFAOYSA-N
XLogP2.38
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(2,2-dimethylpropyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155538988
N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155549318
N-[rel-(3R,4S)-4-isopropyl-1-(4-morpholinylacetyl)-3-pyrrolidinyl]-2-methyl-4-pyrimidinamine dihydrochloride
CID 72849948
ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 164643114
2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid
CID 22088619
Ethyl 2-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methylamino]acetate
CID 54055633
3-[(6-Chloro-3-fluoromorpholin-2-yl)-pyrimidin-4-ylamino]piperidine-1-carboxylic acid
CID 89401388
2-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 170306091
2-Methyl-4-(3-methylpiperazin-1-yl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306095
2-methyl-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 170306328
2-Methyl-4-(2-methylpiperazin-1-yl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306335
2-Ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid
CID 170306560

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155852364) is 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCOCC1c1nccc(NC2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LOXMEUMIYJYWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-11(20)19-8-9-21-10-13(19)15-16-7-6-14(18-15)17-12-4-2-3-5-12;3-2(4,5)1(6)7/h6-7,12-13H,2-5,8-10H2,1H3,(H,16,17,18);(H,6,7).
What are the key properties of 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).