tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate

C23H22F3N3O2 — CID 56967051

IUPACtert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H22F3N3O2/c1-14-9-10-19(17(11-14)21(30)31-22(2,3)4)29-15-12-27-20(28-13-15)16-7-5-6-8-18(16)23(24,25)26/h5-13,29H,1-4H3
InChIKeyRJOMYZGPLPTKNI-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.17
Rot. Bonds4

About tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate

tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate (PubChem CID 56967051) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
PubChem CID56967051
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Nametert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H22F3N3O2/c1-14-9-10-19(17(11-14)21(30)31-22(2,3)4)29-15-12-27-20(28-13-15)16-7-5-6-8-18(16)23(24,25)26/h5-13,29H,1-4H3
InChIKeyRJOMYZGPLPTKNI-UHFFFAOYSA-N
XLogP6.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The IUPAC name of tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate (CID 56967051) is tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The canonical SMILES for tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate is Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)nc2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The InChIKey is RJOMYZGPLPTKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-14-9-10-19(17(11-14)21(30)31-22(2,3)4)29-15-12-27-20(28-13-15)16-7-5-6-8-18(16)23(24,25)26/h5-13,29H,1-4H3.
What are the key properties of tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate has a molecular weight of 429.44 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate is sourced from PubChem (CID 56967051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).