2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide

C21H25F3N4O3S — CID 3714271

IUPAC2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide
SMILESCc1cc(OCC2CN(C(=S)Nc3ccccc3OC(F)(F)F)CCO2)nc(C(C)C)n1
InChIInChI=1S/C21H25F3N4O3S/c1-13(2)19-25-14(3)10-18(27-19)30-12-15-11-28(8-9-29-15)20(32)26-16-6-4-5-7-17(16)31-21(22,23)24/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,26,32)
InChIKeyDNWXLCTXKKBMTG-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.28
Rot. Bonds6

About 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide

2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide (PubChem CID 3714271) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide
PubChem CID3714271
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide
SMILESCc1cc(OCC2CN(C(=S)Nc3ccccc3OC(F)(F)F)CCO2)nc(C(C)C)n1
InChIInChI=1S/C21H25F3N4O3S/c1-13(2)19-25-14(3)10-18(27-19)30-12-15-11-28(8-9-29-15)20(32)26-16-6-4-5-7-17(16)31-21(22,23)24/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,26,32)
InChIKeyDNWXLCTXKKBMTG-UHFFFAOYSA-N
XLogP4.28
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
CID 3575065
N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
CID 4994379
methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3375913
2-[2-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4984191
methyl N-[2-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-2-oxoethyl]carbamate
CID 4988484
1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
CID 3863178
methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 4577778
4-methyl-7-[2-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-2-oxoethoxy]chromen-2-one
CID 23961513
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone
CID 3865507
N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
CID 4986301
N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide
CID 5016479

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide?
The IUPAC name of 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide (CID 3714271) is 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide.
What is the SMILES notation for 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide?
The canonical SMILES for 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide is Cc1cc(OCC2CN(C(=S)Nc3ccccc3OC(F)(F)F)CCO2)nc(C(C)C)n1.
What is the InChIKey of 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide?
The InChIKey is DNWXLCTXKKBMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-13(2)19-25-14(3)10-18(27-19)30-12-15-11-28(8-9-29-15)20(32)26-16-6-4-5-7-17(16)31-21(22,23)24/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,26,32).
What are the key properties of 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide?
2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide has a molecular weight of 470.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3714271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).