[6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate

C19H22F3N3O6S — CID 142901853

IUPAC[6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate
SMILESCOCCOCc1cccc(-c2cc(OS(=O)(=O)C(F)(F)F)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C19H22F3N3O6S/c1-28-9-10-30-13-14-3-2-4-15(11-14)16-12-17(31-32(26,27)19(20,21)22)24-18(23-16)25-5-7-29-8-6-25/h2-4,11-12H,5-10,13H2,1H3
InChIKeyQYSQMLAVJBJVAA-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.37
Rot. Bonds9

About [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate

[6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 142901853) has the molecular formula C19H22F3N3O6S and a molecular weight of 477.46 g/mol. Its IUPAC name is [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID142901853
Molecular FormulaC19H22F3N3O6S
Molecular Weight477.46 g/mol
Exact Mass477.12
IUPAC Name[6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate
SMILESCOCCOCc1cccc(-c2cc(OS(=O)(=O)C(F)(F)F)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C19H22F3N3O6S/c1-28-9-10-30-13-14-3-2-4-15(11-14)16-12-17(31-32(26,27)19(20,21)22)24-18(23-16)25-5-7-29-8-6-25/h2-4,11-12H,5-10,13H2,1H3
InChIKeyQYSQMLAVJBJVAA-UHFFFAOYSA-N
XLogP2.37
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
CID 142901895
2-[3-[2-morpholin-4-yl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]acetaldehyde
CID 87792851
1-hydroxy-7-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptan-2-one
CID 160607967
1,3-bis(2-methoxyethoxymethyl)benzene
CID 14086847
N-benzyl-2-morpholin-4-yl-6-phenylpyrimidin-4-amine
CID 112935485
[3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol
CID 69195584
N-hydroxy-5-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]pentanamide
CID 118366949
4-[4-(2-methoxyphenyl)-6-phenylpyrimidin-2-yl]morpholine
CID 909883
5-[6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
CID 42612961
[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
CID 86600253
[7-chloro-4-(morpholine-4-carbonyl)quinolin-2-yl] trifluoromethanesulfonate
CID 171492283
4-(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)piperazine-1-carbaldehyde
CID 112935367

Frequently Asked Questions

What is the IUPAC name of [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate (CID 142901853) is [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate is COCCOCc1cccc(-c2cc(OS(=O)(=O)C(F)(F)F)nc(N3CCOCC3)n2)c1.
What is the InChIKey of [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is QYSQMLAVJBJVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O6S/c1-28-9-10-30-13-14-3-2-4-15(11-14)16-12-17(31-32(26,27)19(20,21)22)24-18(23-16)25-5-7-29-8-6-25/h2-4,11-12H,5-10,13H2,1H3.
What are the key properties of [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate?
[6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 477.46 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(2-methoxyethoxymethyl)phenyl]-2-morpholin-4-ylpyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142901853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).