(2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate

C21H17F3N4O4 — CID 87729719

IUPAC(2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)19(31)32-18(30)14-6-8-15(9-7-14)27-20-25-11-10-17(28-20)26-12-16(29)13-4-2-1-3-5-13/h1-11,16,29H,12H2,(H2,25,26,27,28)
InChIKeyKGTBIVJITUMKPP-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.61
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate

(2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate (PubChem CID 87729719) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate
PubChem CID87729719
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name(2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)19(31)32-18(30)14-6-8-15(9-7-14)27-20-25-11-10-17(28-20)26-12-16(29)13-4-2-1-3-5-13/h1-11,16,29H,12H2,(H2,25,26,27,28)
InChIKeyKGTBIVJITUMKPP-UHFFFAOYSA-N
XLogP3.61
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 69194326
2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 143635832
2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 71125166
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol
CID 87737078
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822683
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883295

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate (CID 87729719) is (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate is O=C(OC(=O)C(F)(F)F)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is KGTBIVJITUMKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)19(31)32-18(30)14-6-8-15(9-7-14)27-20-25-11-10-17(28-20)26-12-16(29)13-4-2-1-3-5-13/h1-11,16,29H,12H2,(H2,25,26,27,28).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate?
(2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 446.39 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 87729719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).