tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate

C26H23F3N4O5 — CID 71241034

IUPACtert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c1cc(OCc1ccc(Oc3cccc(C(F)(F)F)c3)c(C#N)c1)nc2=O
InChIInChI=1S/C26H23F3N4O5/c1-25(2,3)38-24(35)33-10-9-32-22(33)13-21(31-23(32)34)36-15-16-7-8-20(17(11-16)14-30)37-19-6-4-5-18(12-19)26(27,28)29/h4-8,11-13H,9-10,15H2,1-3H3
InChIKeyOCJJAOXHPLFHKO-UHFFFAOYSA-N
MW528.49 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate

tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate (PubChem CID 71241034) has the molecular formula C26H23F3N4O5 and a molecular weight of 528.49 g/mol. Its IUPAC name is tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
PubChem CID71241034
Molecular FormulaC26H23F3N4O5
Molecular Weight528.49 g/mol
Exact Mass528.16
IUPAC Nametert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c1cc(OCc1ccc(Oc3cccc(C(F)(F)F)c3)c(C#N)c1)nc2=O
InChIInChI=1S/C26H23F3N4O5/c1-25(2,3)38-24(35)33-10-9-32-22(33)13-21(31-23(32)34)36-15-16-7-8-20(17(11-16)14-30)37-19-6-4-5-18(12-19)26(27,28)29/h4-8,11-13H,9-10,15H2,1-3H3
InChIKeyOCJJAOXHPLFHKO-UHFFFAOYSA-N
XLogP5.26
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 7-[[3-cyano-4-(3,4-difluorophenoxy)phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 90233851
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 167344066
2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71495314
3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
CID 71243770
5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 71241130
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
CID 130227752
2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
CID 90247655
2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 90247137
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 167344136
5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 88532328
5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67776593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate (CID 71241034) is tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate is CC(C)(C)OC(=O)N1CCn2c1cc(OCc1ccc(Oc3cccc(C(F)(F)F)c3)c(C#N)c1)nc2=O.
What is the InChIKey of tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate?
The InChIKey is OCJJAOXHPLFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O5/c1-25(2,3)38-24(35)33-10-9-32-22(33)13-21(31-23(32)34)36-15-16-7-8-20(17(11-16)14-30)37-19-6-4-5-18(12-19)26(27,28)29/h4-8,11-13H,9-10,15H2,1-3H3.
What are the key properties of tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate?
tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate has a molecular weight of 528.49 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 71241034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).