2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile

C19H17FN4O — CID 169118586

IUPAC2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
SMILESCCCCCn1ccc2cc(-c3ncc(C#N)cn3)c(F)cc2c1=O
InChIInChI=1S/C19H17FN4O/c1-2-3-4-6-24-7-5-14-8-16(17(20)9-15(14)19(24)25)18-22-11-13(10-21)12-23-18/h5,7-9,11-12H,2-4,6H2,1H3
InChIKeyOPHIZGKLBHTXCH-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.66
Rot. Bonds5

About 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile

2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile (PubChem CID 169118586) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
PubChem CID169118586
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
SMILESCCCCCn1ccc2cc(-c3ncc(C#N)cn3)c(F)cc2c1=O
InChIInChI=1S/C19H17FN4O/c1-2-3-4-6-24-7-5-14-8-16(17(20)9-15(14)19(24)25)18-22-11-13(10-21)12-23-18/h5,7-9,11-12H,2-4,6H2,1H3
InChIKeyOPHIZGKLBHTXCH-UHFFFAOYSA-N
XLogP3.66
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile (CID 169118586) is 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile is CCCCCn1ccc2cc(-c3ncc(C#N)cn3)c(F)cc2c1=O.
What is the InChIKey of 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile?
The InChIKey is OPHIZGKLBHTXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-2-3-4-6-24-7-5-14-8-16(17(20)9-15(14)19(24)25)18-22-11-13(10-21)12-23-18/h5,7-9,11-12H,2-4,6H2,1H3.
What are the key properties of 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile?
2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile has a molecular weight of 336.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169118586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).