isoquinolin-4-yl(pyrimidin-2-yl)methanone

C14H9N3O — CID 63939192

IUPACisoquinolin-4-yl(pyrimidin-2-yl)methanone
SMILESO=C(c1ncccn1)c1cncc2ccccc12
InChIInChI=1S/C14H9N3O/c18-13(14-16-6-3-7-17-14)12-9-15-8-10-4-1-2-5-11(10)12/h1-9H
InChIKeyKRKPFOCCMCBGBV-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.26
Rot. Bonds2

About isoquinolin-4-yl(pyrimidin-2-yl)methanone

isoquinolin-4-yl(pyrimidin-2-yl)methanone (PubChem CID 63939192) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is isoquinolin-4-yl(pyrimidin-2-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-4-yl(pyrimidin-2-yl)methanone
PubChem CID63939192
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Nameisoquinolin-4-yl(pyrimidin-2-yl)methanone
SMILESO=C(c1ncccn1)c1cncc2ccccc12
InChIInChI=1S/C14H9N3O/c18-13(14-16-6-3-7-17-14)12-9-15-8-10-4-1-2-5-11(10)12/h1-9H
InChIKeyKRKPFOCCMCBGBV-UHFFFAOYSA-N
XLogP2.26
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-yl(pyrimidin-2-yl)methanone?
The IUPAC name of isoquinolin-4-yl(pyrimidin-2-yl)methanone (CID 63939192) is isoquinolin-4-yl(pyrimidin-2-yl)methanone.
What is the SMILES notation for isoquinolin-4-yl(pyrimidin-2-yl)methanone?
The canonical SMILES for isoquinolin-4-yl(pyrimidin-2-yl)methanone is O=C(c1ncccn1)c1cncc2ccccc12.
What is the InChIKey of isoquinolin-4-yl(pyrimidin-2-yl)methanone?
The InChIKey is KRKPFOCCMCBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c18-13(14-16-6-3-7-17-14)12-9-15-8-10-4-1-2-5-11(10)12/h1-9H.
What are the key properties of isoquinolin-4-yl(pyrimidin-2-yl)methanone?
isoquinolin-4-yl(pyrimidin-2-yl)methanone has a molecular weight of 235.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-4-yl(pyrimidin-2-yl)methanone is sourced from PubChem (CID 63939192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).