7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine

C21H19N5 — CID 44527452

IUPAC7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine
SMILESCCc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1
InChIInChI=1S/C21H19N5/c1-2-13-3-5-14(6-4-13)18-12-25-20(22)17-11-15(7-8-16(17)18)19-9-10-24-21(23)26-19/h3-12H,2H2,1H3,(H2,22,25)(H2,23,24,26)
InChIKeySDOORWJNILNLKK-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.09
Rot. Bonds3

About 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine

7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine (PubChem CID 44527452) has the molecular formula C21H19N5 and a molecular weight of 341.42 g/mol. Its IUPAC name is 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine
PubChem CID44527452
Molecular FormulaC21H19N5
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine
SMILESCCc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1
InChIInChI=1S/C21H19N5/c1-2-13-3-5-14(6-4-13)18-12-25-20(22)17-11-15(7-8-16(17)18)19-9-10-24-21(23)26-19/h3-12H,2H2,1H3,(H2,22,25)(H2,23,24,26)
InChIKeySDOORWJNILNLKK-UHFFFAOYSA-N
XLogP4.09
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine?
The IUPAC name of 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine (CID 44527452) is 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine.
What is the SMILES notation for 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine?
The canonical SMILES for 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine is CCc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1.
What is the InChIKey of 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine?
The InChIKey is SDOORWJNILNLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-2-13-3-5-14(6-4-13)18-12-25-20(22)17-11-15(7-8-16(17)18)19-9-10-24-21(23)26-19/h3-12H,2H2,1H3,(H2,22,25)(H2,23,24,26).
What are the key properties of 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine?
7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine has a molecular weight of 341.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine is sourced from PubChem (CID 44527452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).