3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile

C21H17FN4O3 — CID 71243770

IUPAC3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
SMILESCN1CCn2c1cc(OCc1ccc(Oc3cccc(C#N)c3)c(F)c1)nc2=O
InChIInChI=1S/C21H17FN4O3/c1-25-7-8-26-20(25)11-19(24-21(26)27)28-13-15-5-6-18(17(22)10-15)29-16-4-2-3-14(9-16)12-23/h2-6,9-11H,7-8,13H2,1H3
InChIKeyJYCRYRVTBCXYFE-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.08
Rot. Bonds5

About 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile

3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile (PubChem CID 71243770) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
PubChem CID71243770
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
SMILESCN1CCn2c1cc(OCc1ccc(Oc3cccc(C#N)c3)c(F)c1)nc2=O
InChIInChI=1S/C21H17FN4O3/c1-25-7-8-26-20(25)11-19(24-21(26)27)28-13-15-5-6-18(17(22)10-15)29-16-4-2-3-14(9-16)12-23/h2-6,9-11H,7-8,13H2,1H3
InChIKeyJYCRYRVTBCXYFE-UHFFFAOYSA-N
XLogP3.08
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[3-fluoro-4-(4-fluorophenoxy)phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 71240969
2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71495314
8-[[4-(3,5-difluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236587
8-[[4-(3-chloro-4-fluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236617
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
CID 118685759
7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 145003519
3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile
CID 77107603
3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
CID 90304080
tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 71241034
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-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

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile?
The IUPAC name of 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile (CID 71243770) is 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile?
The canonical SMILES for 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile is CN1CCn2c1cc(OCc1ccc(Oc3cccc(C#N)c3)c(F)c1)nc2=O.
What is the InChIKey of 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile?
The InChIKey is JYCRYRVTBCXYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-25-7-8-26-20(25)11-19(24-21(26)27)28-13-15-5-6-18(17(22)10-15)29-16-4-2-3-14(9-16)12-23/h2-6,9-11H,7-8,13H2,1H3.
What are the key properties of 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile?
3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile has a molecular weight of 392.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile is sourced from PubChem (CID 71243770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).