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

C16H23F3N4O5 — CID 155825831

IUPAC2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCOCC1c1nccc(NC(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3.C2HF3O2/c1-10(2)16-12-4-5-15-14(17-12)11-8-21-7-6-18(11)13(19)9-20-3;3-2(4,5)1(6)7/h4-5,10-11H,6-9H2,1-3H3,(H,15,16,17);(H,6,7)
InChIKeyBSAKWWLSEHOKMX-UHFFFAOYSA-N
MW408.38 g/mol
LogP1.48
Rot. Bonds5

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

2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155825831) has the molecular formula C16H23F3N4O5 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155825831
Molecular FormulaC16H23F3N4O5
Molecular Weight408.38 g/mol
Exact Mass408.16
IUPAC Name2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCOCC1c1nccc(NC(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3.C2HF3O2/c1-10(2)16-12-4-5-15-14(17-12)11-8-21-7-6-18(11)13(19)9-20-3;3-2(4,5)1(6)7/h4-5,10-11H,6-9H2,1-3H3,(H,15,16,17);(H,6,7)
InChIKeyBSAKWWLSEHOKMX-UHFFFAOYSA-N
XLogP1.48
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl {4-[4-(ethylamino)pyrimidin-2-yl]-2-oxopiperazin-1-yl}acetate
CID 50964777
9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743078
(2S)-4-[(4-aminopyrimidin-2-yl)methyl]-N-methylmorpholine-2-carboxamide
CID 164629855
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
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
1-[2-Oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid
CID 174218110
tert-butyl N-[(3R)-4,4-difluoro-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]oxycarbonylamino]pyrimidin-2-yl]piperidin-3-yl]-N-methylcarbamate
CID 178146951

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155825831) is 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCOCC1c1nccc(NC(C)C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BSAKWWLSEHOKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3.C2HF3O2/c1-10(2)16-12-4-5-15-14(17-12)11-8-21-7-6-18(11)13(19)9-20-3;3-2(4,5)1(6)7/h4-5,10-11H,6-9H2,1-3H3,(H,15,16,17);(H,6,7).
What are the key properties of 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.38 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).