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

C27H21FN4O3 — CID 123557607

IUPAC2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile
SMILESCc1ccc2c(c1)CCn1c-2cc(OCc2ccc(Oc3ccc(CF)nc3)c(C#N)c2)nc1=O
InChIInChI=1S/C27H21FN4O3/c1-17-2-6-23-19(10-17)8-9-32-24(23)12-26(31-27(32)33)34-16-18-3-7-25(20(11-18)14-29)35-22-5-4-21(13-28)30-15-22/h2-7,10-12,15H,8-9,13,16H2,1H3
InChIKeyRUTIDBUFBZPPAH-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.88
Rot. Bonds6

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

2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile (PubChem CID 123557607) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile
PubChem CID123557607
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile
SMILESCc1ccc2c(c1)CCn1c-2cc(OCc2ccc(Oc3ccc(CF)nc3)c(C#N)c2)nc1=O
InChIInChI=1S/C27H21FN4O3/c1-17-2-6-23-19(10-17)8-9-32-24(23)12-26(31-27(32)33)34-16-18-3-7-25(20(11-18)14-29)35-22-5-4-21(13-28)30-15-22/h2-7,10-12,15H,8-9,13,16H2,1H3
InChIKeyRUTIDBUFBZPPAH-UHFFFAOYSA-N
XLogP4.88
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile (CID 123557607) is 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile is Cc1ccc2c(c1)CCn1c-2cc(OCc2ccc(Oc3ccc(CF)nc3)c(C#N)c2)nc1=O.
What is the InChIKey of 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile?
The InChIKey is RUTIDBUFBZPPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-17-2-6-23-19(10-17)8-9-32-24(23)12-26(31-27(32)33)34-16-18-3-7-25(20(11-18)14-29)35-22-5-4-21(13-28)30-15-22/h2-7,10-12,15H,8-9,13,16H2,1H3.
What are the key properties of 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile?
2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile has a molecular weight of 468.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 123557607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).