isoquinolin-8-yl(pyrimidin-4-yl)methanone

C14H9N3O — CID 103143293

IUPACisoquinolin-8-yl(pyrimidin-4-yl)methanone
SMILESO=C(c1ccncn1)c1cccc2ccncc12
InChIInChI=1S/C14H9N3O/c18-14(13-5-7-16-9-17-13)11-3-1-2-10-4-6-15-8-12(10)11/h1-9H
InChIKeyWILBUGWAZKUSEB-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.26
Rot. Bonds2

About isoquinolin-8-yl(pyrimidin-4-yl)methanone

isoquinolin-8-yl(pyrimidin-4-yl)methanone (PubChem CID 103143293) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is isoquinolin-8-yl(pyrimidin-4-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-8-yl(pyrimidin-4-yl)methanone
PubChem CID103143293
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Nameisoquinolin-8-yl(pyrimidin-4-yl)methanone
SMILESO=C(c1ccncn1)c1cccc2ccncc12
InChIInChI=1S/C14H9N3O/c18-14(13-5-7-16-9-17-13)11-3-1-2-10-4-6-15-8-12(10)11/h1-9H
InChIKeyWILBUGWAZKUSEB-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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Related Compounds

anthracen-1-yl(pyrimidin-4-yl)methanone
CID 173459735
pyrimidin-4-yl(quinolin-5-yl)methanone
CID 81220260
isoquinoline-8-carboxylate
CID 86306452
(2-hydroxyphenyl)-pyrimidin-4-ylmethanone
CID 173459739
(3-ethyl-4-pyridinyl)-isoquinolin-8-ylmethanone
CID 103143365
isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone
CID 103134158
isoquinolin-8-yl(thiophen-2-yl)methanone
CID 103133963
[4-(aminomethyl)phenyl]-isoquinolin-8-ylmethanone
CID 103132930
2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371
(2-amino-3-methoxyphenyl)-isoquinolin-8-ylmethanone
CID 107469085
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
(2-fluoro-6-methoxyphenyl)-isoquinolin-8-ylmethanone
CID 103134021

Frequently Asked Questions

What is the IUPAC name of isoquinolin-8-yl(pyrimidin-4-yl)methanone?
The IUPAC name of isoquinolin-8-yl(pyrimidin-4-yl)methanone (CID 103143293) is isoquinolin-8-yl(pyrimidin-4-yl)methanone.
What is the SMILES notation for isoquinolin-8-yl(pyrimidin-4-yl)methanone?
The canonical SMILES for isoquinolin-8-yl(pyrimidin-4-yl)methanone is O=C(c1ccncn1)c1cccc2ccncc12.
What is the InChIKey of isoquinolin-8-yl(pyrimidin-4-yl)methanone?
The InChIKey is WILBUGWAZKUSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c18-14(13-5-7-16-9-17-13)11-3-1-2-10-4-6-15-8-12(10)11/h1-9H.
What are the key properties of isoquinolin-8-yl(pyrimidin-4-yl)methanone?
isoquinolin-8-yl(pyrimidin-4-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-8-yl(pyrimidin-4-yl)methanone is sourced from PubChem (CID 103143293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).