ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate

C21H24F3N3O3 — CID 58035307

IUPACethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(NC[C@@H]2CCC[C@H](c3cccc(C(F)(F)F)c3)O2)c1C
InChIInChI=1S/C21H24F3N3O3/c1-3-29-20(28)18-13(2)19(27-12-26-18)25-11-16-8-5-9-17(30-16)14-6-4-7-15(10-14)21(22,23)24/h4,6-7,10,12,16-17H,3,5,8-9,11H2,1-2H3,(H,25,26,27)/t16-,17+/m0/s1
InChIKeyJPDTVCZDWRDEIV-DLBZAZTESA-N
MW423.44 g/mol
LogP4.70
Rot. Bonds6

About ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate

ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate (PubChem CID 58035307) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate
PubChem CID58035307
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Nameethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(NC[C@@H]2CCC[C@H](c3cccc(C(F)(F)F)c3)O2)c1C
InChIInChI=1S/C21H24F3N3O3/c1-3-29-20(28)18-13(2)19(27-12-26-18)25-11-16-8-5-9-17(30-16)14-6-4-7-15(10-14)21(22,23)24/h4,6-7,10,12,16-17H,3,5,8-9,11H2,1-2H3,(H,25,26,27)/t16-,17+/m0/s1
InChIKeyJPDTVCZDWRDEIV-DLBZAZTESA-N
XLogP4.70
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate (CID 58035307) is ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate is CCOC(=O)c1ncnc(NC[C@@H]2CCC[C@H](c3cccc(C(F)(F)F)c3)O2)c1C.
What is the InChIKey of ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate?
The InChIKey is JPDTVCZDWRDEIV-DLBZAZTESA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-3-29-20(28)18-13(2)19(27-12-26-18)25-11-16-8-5-9-17(30-16)14-6-4-7-15(10-14)21(22,23)24/h4,6-7,10,12,16-17H,3,5,8-9,11H2,1-2H3,(H,25,26,27)/t16-,17+/m0/s1.
What are the key properties of ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate?
ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58035307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).