tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate

C26H27N5O4 — CID 57069886

IUPACtert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate
SMILESCN1CCN=C1c1cccc(OC2=NCCC(Oc3ccc(C#N)c(C(=O)OC(C)(C)C)c3)=N2)c1
InChIInChI=1S/C26H27N5O4/c1-26(2,3)35-24(32)21-15-20(9-8-18(21)16-27)33-22-10-11-29-25(30-22)34-19-7-5-6-17(14-19)23-28-12-13-31(23)4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyFIDNNSXFKGPPQE-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate

tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate (PubChem CID 57069886) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate
PubChem CID57069886
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Nametert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate
SMILESCN1CCN=C1c1cccc(OC2=NCCC(Oc3ccc(C#N)c(C(=O)OC(C)(C)C)c3)=N2)c1
InChIInChI=1S/C26H27N5O4/c1-26(2,3)35-24(32)21-15-20(9-8-18(21)16-27)33-22-10-11-29-25(30-22)34-19-7-5-6-17(14-19)23-28-12-13-31(23)4/h5-9,14-15H,10-13H2,1-4H3
InChIKeyFIDNNSXFKGPPQE-UHFFFAOYSA-N
XLogP3.82
TPSA108.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate?
The IUPAC name of tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate (CID 57069886) is tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate.
What is the SMILES notation for tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate?
The canonical SMILES for tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate is CN1CCN=C1c1cccc(OC2=NCCC(Oc3ccc(C#N)c(C(=O)OC(C)(C)C)c3)=N2)c1.
What is the InChIKey of tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate?
The InChIKey is FIDNNSXFKGPPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-26(2,3)35-24(32)21-15-20(9-8-18(21)16-27)33-22-10-11-29-25(30-22)34-19-7-5-6-17(14-19)23-28-12-13-31(23)4/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate?
tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate has a molecular weight of 473.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate is sourced from PubChem (CID 57069886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).