tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate

C20H22ClF3N4O3 — CID 118141543

IUPACtert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc(Nc3cc(Cl)nc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C20H22ClF3N4O3/c1-19(2,3)31-18(29)28-8-9-30-14(11-28)12-4-6-13(7-5-12)25-16-10-15(21)26-17(27-16)20(22,23)24/h4-7,10,14H,8-9,11H2,1-3H3,(H,25,26,27)
InChIKeyHNCDMFKQFYNSEL-UHFFFAOYSA-N
MW458.87 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate

tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate (PubChem CID 118141543) has the molecular formula C20H22ClF3N4O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate
PubChem CID118141543
Molecular FormulaC20H22ClF3N4O3
Molecular Weight458.87 g/mol
Exact Mass458.13
IUPAC Nametert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc(Nc3cc(Cl)nc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C20H22ClF3N4O3/c1-19(2,3)31-18(29)28-8-9-30-14(11-28)12-4-6-13(7-5-12)25-16-10-15(21)26-17(27-16)20(22,23)24/h4-7,10,14H,8-9,11H2,1-3H3,(H,25,26,27)
InChIKeyHNCDMFKQFYNSEL-UHFFFAOYSA-N
XLogP5.20
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl (11bS)-9-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-8-fluoro-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
CID 140788043
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779
tert-butyl (2S)-2-[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]morpholine-4-carboxylate
CID 66705835
tert-butyl (2R)-2-[4-(nitrosomethyl)phenyl]morpholine-4-carboxylate
CID 123673146
tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl (2R)-2-(3-fluoro-5-hydroxyphenyl)morpholine-4-carboxylate
CID 171653169
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl 2-[4-(1-methylimidazol-2-yl)phenyl]morpholine-4-carboxylate
CID 58097888
tert-butyl 2-[4-[[1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
CID 90048132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate (CID 118141543) is tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2ccc(Nc3cc(Cl)nc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate?
The InChIKey is HNCDMFKQFYNSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3/c1-19(2,3)31-18(29)28-8-9-30-14(11-28)12-4-6-13(7-5-12)25-16-10-15(21)26-17(27-16)20(22,23)24/h4-7,10,14H,8-9,11H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate has a molecular weight of 458.87 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 118141543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).