5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile

C26H19FN4O3 — CID 56943716

IUPAC5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
SMILESCc1ccc(Oc2ccc(COc3cc4n(c(=O)n3)CCc3cc(F)ccc3-4)cc2C#N)cn1
InChIInChI=1S/C26H19FN4O3/c1-16-2-5-21(14-29-16)34-24-7-3-17(10-19(24)13-28)15-33-25-12-23-22-6-4-20(27)11-18(22)8-9-31(23)26(32)30-25/h2-7,10-12,14H,8-9,15H2,1H3
InChIKeyVVYBBYHBUMZRET-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.55
Rot. Bonds5

About 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile

5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile (PubChem CID 56943716) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
PubChem CID56943716
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC Name5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
SMILESCc1ccc(Oc2ccc(COc3cc4n(c(=O)n3)CCc3cc(F)ccc3-4)cc2C#N)cn1
InChIInChI=1S/C26H19FN4O3/c1-16-2-5-21(14-29-16)34-24-7-3-17(10-19(24)13-28)15-33-25-12-23-22-6-4-20(27)11-18(22)8-9-31(23)26(32)30-25/h2-7,10-12,14H,8-9,15H2,1H3
InChIKeyVVYBBYHBUMZRET-UHFFFAOYSA-N
XLogP4.55
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile?
The IUPAC name of 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile (CID 56943716) is 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile is Cc1ccc(Oc2ccc(COc3cc4n(c(=O)n3)CCc3cc(F)ccc3-4)cc2C#N)cn1.
What is the InChIKey of 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile?
The InChIKey is VVYBBYHBUMZRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-16-2-5-21(14-29-16)34-24-7-3-17(10-19(24)13-28)15-33-25-12-23-22-6-4-20(27)11-18(22)8-9-31(23)26(32)30-25/h2-7,10-12,14H,8-9,15H2,1H3.
What are the key properties of 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile?
5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile has a molecular weight of 454.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-fluoro-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 56943716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).