7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine

C14H12N4S — CID 44530360

IUPAC7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine
SMILESCSc1nccc(-c2ccc3ccnc(N)c3c2)n1
InChIInChI=1S/C14H12N4S/c1-19-14-17-7-5-12(18-14)10-3-2-9-4-6-16-13(15)11(9)8-10/h2-8H,1H3,(H2,15,16)
InChIKeyIPRFDNYJQOYWQJ-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.00
Rot. Bonds2

About 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine

7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine (PubChem CID 44530360) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine
PubChem CID44530360
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine
SMILESCSc1nccc(-c2ccc3ccnc(N)c3c2)n1
InChIInChI=1S/C14H12N4S/c1-19-14-17-7-5-12(18-14)10-3-2-9-4-6-16-13(15)11(9)8-10/h2-8H,1H3,(H2,15,16)
InChIKeyIPRFDNYJQOYWQJ-UHFFFAOYSA-N
XLogP3.00
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine?
The IUPAC name of 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine (CID 44530360) is 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine.
What is the SMILES notation for 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine?
The canonical SMILES for 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine is CSc1nccc(-c2ccc3ccnc(N)c3c2)n1.
What is the InChIKey of 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine?
The InChIKey is IPRFDNYJQOYWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-19-14-17-7-5-12(18-14)10-3-2-9-4-6-16-13(15)11(9)8-10/h2-8H,1H3,(H2,15,16).
What are the key properties of 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine?
7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine has a molecular weight of 268.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine is sourced from PubChem (CID 44530360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).