ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate

C25H22F3N5O2 — CID 18338456

IUPACethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccnc(NC(C)c3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H22F3N5O2/c1-3-35-23(34)20-15-33(22(31-20)18-10-7-11-19(14-18)25(26,27)28)21-12-13-29-24(32-21)30-16(2)17-8-5-4-6-9-17/h4-16H,3H2,1-2H3,(H,29,30,32)
InChIKeyQXIUOUNRFZSLIF-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.70
Rot. Bonds7

About ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate

ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate (PubChem CID 18338456) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate
PubChem CID18338456
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Nameethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccnc(NC(C)c3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H22F3N5O2/c1-3-35-23(34)20-15-33(22(31-20)18-10-7-11-19(14-18)25(26,27)28)21-12-13-29-24(32-21)30-16(2)17-8-5-4-6-9-17/h4-16H,3H2,1-2H3,(H,29,30,32)
InChIKeyQXIUOUNRFZSLIF-UHFFFAOYSA-N
XLogP5.70
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate (CID 18338456) is ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccnc(NC(C)c3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate?
The InChIKey is QXIUOUNRFZSLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-3-35-23(34)20-15-33(22(31-20)18-10-7-11-19(14-18)25(26,27)28)21-12-13-29-24(32-21)30-16(2)17-8-5-4-6-9-17/h4-16H,3H2,1-2H3,(H,29,30,32).
What are the key properties of ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate?
ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1-phenylethylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 18338456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).