N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C19H29F3N4O5 — CID 171695544

IUPACN-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-22-10-6-18-16-2-5-19-17(20-16)15-13-24-11-7-21(15)12-14-3-8-23-9-4-14;3-2(4,5)1(6)7/h2,5,14-15H,3-4,6-13H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyLTEVBYMXVFHMDE-UHFFFAOYSA-N
MW450.46 g/mol
LogP1.97
Rot. Bonds7

About N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 171695544) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID171695544
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC NameN-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCNc1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-22-10-6-18-16-2-5-19-17(20-16)15-13-24-11-7-21(15)12-14-3-8-23-9-4-14;3-2(4,5)1(6)7/h2,5,14-15H,3-4,6-13H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyLTEVBYMXVFHMDE-UHFFFAOYSA-N
XLogP1.97
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.97
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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Related Compounds

9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
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
(2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 177015175
(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063738
4,4,4-trifluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]butanamide
CID 132400243
3,3-difluoro-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]cyclobutane-1-carboxamide
CID 132400246
2-(3,3-difluorocyclobutyl)-N-[(3S,4S)-3-[(2-methylpyrimidin-4-yl)amino]oxan-4-yl]acetamide
CID 132400292
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 136574720
Ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 138014234

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 171695544) is N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is COCCNc1ccnc(C2COCCN2CC2CCOCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LTEVBYMXVFHMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/c1-22-10-6-18-16-2-5-19-17(20-16)15-13-24-11-7-21(15)12-14-3-8-23-9-4-14;3-2(4,5)1(6)7/h2,5,14-15H,3-4,6-13H2,1H3,(H,18,19,20);(H,6,7).
What are the key properties of N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).