ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate

C20H24F3N5O2 — CID 58216532

IUPACethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NCc3cccc(C(F)(F)F)c3)c2N)CC1
InChIInChI=1S/C20H24F3N5O2/c1-2-30-19(29)14-6-8-28(9-7-14)18-16(24)17(26-12-27-18)25-11-13-4-3-5-15(10-13)20(21,22)23/h3-5,10,12,14H,2,6-9,11,24H2,1H3,(H,25,26,27)
InChIKeyJMHBJZKQJAYDLO-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.47
Rot. Bonds6

About ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58216532) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID58216532
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Nameethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(NCc3cccc(C(F)(F)F)c3)c2N)CC1
InChIInChI=1S/C20H24F3N5O2/c1-2-30-19(29)14-6-8-28(9-7-14)18-16(24)17(26-12-27-18)25-11-13-4-3-5-15(10-13)20(21,22)23/h3-5,10,12,14H,2,6-9,11,24H2,1H3,(H,25,26,27)
InChIKeyJMHBJZKQJAYDLO-UHFFFAOYSA-N
XLogP3.47
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate (CID 58216532) is ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(NCc3cccc(C(F)(F)F)c3)c2N)CC1.
What is the InChIKey of ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is JMHBJZKQJAYDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-2-30-19(29)14-6-8-28(9-7-14)18-16(24)17(26-12-27-18)25-11-13-4-3-5-15(10-13)20(21,22)23/h3-5,10,12,14H,2,6-9,11,24H2,1H3,(H,25,26,27).
What are the key properties of ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58216532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).