tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate

C23H32F3N5O2 — CID 59459998

IUPACtert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C23H32F3N5O2/c1-6-31(7-2)21-28-14-16(13-23(24,25)26)19(30-21)29-18(20(32)33-22(3,4)5)12-15-8-10-17(27)11-9-15/h8-11,14,18H,6-7,12-13,27H2,1-5H3,(H,28,29,30)/t18-/m0/s1
InChIKeyRWWPOJBTHGEGLP-SFHVURJKSA-N
MW467.54 g/mol
LogP4.37
Rot. Bonds9

About tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate

tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate (PubChem CID 59459998) has the molecular formula C23H32F3N5O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate
PubChem CID59459998
Molecular FormulaC23H32F3N5O2
Molecular Weight467.54 g/mol
Exact Mass467.25
IUPAC Nametert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N)cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C23H32F3N5O2/c1-6-31(7-2)21-28-14-16(13-23(24,25)26)19(30-21)29-18(20(32)33-22(3,4)5)12-15-8-10-17(27)11-9-15/h8-11,14,18H,6-7,12-13,27H2,1-5H3,(H,28,29,30)/t18-/m0/s1
InChIKeyRWWPOJBTHGEGLP-SFHVURJKSA-N
XLogP4.37
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate (CID 59459998) is tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N)cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?
The InChIKey is RWWPOJBTHGEGLP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32F3N5O2/c1-6-31(7-2)21-28-14-16(13-23(24,25)26)19(30-21)29-18(20(32)33-22(3,4)5)12-15-8-10-17(27)11-9-15/h8-11,14,18H,6-7,12-13,27H2,1-5H3,(H,28,29,30)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?
tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate has a molecular weight of 467.54 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-aminophenyl)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 59459998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).