6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one

C19H20F2N4O — CID 169118804

IUPAC6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3ncc(C)c(N)n3)c(F)c(F)c2c1=O
InChIInChI=1S/C19H20F2N4O/c1-3-4-5-7-25-8-6-12-9-13(15(20)16(21)14(12)19(25)26)18-23-10-11(2)17(22)24-18/h6,8-10H,3-5,7H2,1-2H3,(H2,22,23,24)
InChIKeyURQFJDJJWQXWPH-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.82
Rot. Bonds5

About 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one

6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one (PubChem CID 169118804) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one.

Molecular Properties

Compound Name6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one
PubChem CID169118804
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3ncc(C)c(N)n3)c(F)c(F)c2c1=O
InChIInChI=1S/C19H20F2N4O/c1-3-4-5-7-25-8-6-12-9-13(15(20)16(21)14(12)19(25)26)18-23-10-11(2)17(22)24-18/h6,8-10H,3-5,7H2,1-2H3,(H2,22,23,24)
InChIKeyURQFJDJJWQXWPH-UHFFFAOYSA-N
XLogP3.82
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
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 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one?
The IUPAC name of 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one (CID 169118804) is 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one.
What is the SMILES notation for 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one?
The canonical SMILES for 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one is CCCCCn1ccc2cc(-c3ncc(C)c(N)n3)c(F)c(F)c2c1=O.
What is the InChIKey of 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one?
The InChIKey is URQFJDJJWQXWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c1-3-4-5-7-25-8-6-12-9-13(15(20)16(21)14(12)19(25)26)18-23-10-11(2)17(22)24-18/h6,8-10H,3-5,7H2,1-2H3,(H2,22,23,24).
What are the key properties of 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one?
6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one has a molecular weight of 358.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-pentylisoquinolin-1-one is sourced from PubChem (CID 169118804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).