3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile

C21H18FN5O3 — CID 118685759

IUPAC3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
SMILESCc1ccc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CCN4C)cc2C#N)cn1
InChIInChI=1S/C21H18FN5O3/c1-13-3-4-16(11-24-13)30-20-15(10-23)7-14(8-17(20)22)12-29-18-9-19-26(2)5-6-27(19)21(28)25-18/h3-4,7-9,11H,5-6,12H2,1-2H3
InChIKeyJIBXZTVWOYHMBC-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.78
Rot. Bonds5

About 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile

3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile (PubChem CID 118685759) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
PubChem CID118685759
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
SMILESCc1ccc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CCN4C)cc2C#N)cn1
InChIInChI=1S/C21H18FN5O3/c1-13-3-4-16(11-24-13)30-20-15(10-23)7-14(8-17(20)22)12-29-18-9-19-26(2)5-6-27(19)21(28)25-18/h3-4,7-9,11H,5-6,12H2,1-2H3
InChIKeyJIBXZTVWOYHMBC-UHFFFAOYSA-N
XLogP2.78
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile?
The IUPAC name of 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) is 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile is Cc1ccc(Oc2c(F)cc(COc3cc4n(c(=O)n3)CCN4C)cc2C#N)cn1.
What is the InChIKey of 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile?
The InChIKey is JIBXZTVWOYHMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-13-3-4-16(11-24-13)30-20-15(10-23)7-14(8-17(20)22)12-29-18-9-19-26(2)5-6-27(19)21(28)25-18/h3-4,7-9,11H,5-6,12H2,1-2H3.
What are the key properties of 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile?
3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile has a molecular weight of 407.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 118685759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).