6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine

C20H18N6 — CID 117085801

IUPAC6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccccc2)cc(Nc2nccc3ccccc23)n1
InChIInChI=1S/C20H18N6/c21-20-25-17(23-13-14-6-2-1-3-7-14)12-18(26-20)24-19-16-9-5-4-8-15(16)10-11-22-19/h1-12H,13H2,(H4,21,22,23,24,25,26)
InChIKeyBXLRBZWEZNVZCU-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.96
Rot. Bonds5

About 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine

6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine (PubChem CID 117085801) has the molecular formula C20H18N6 and a molecular weight of 342.41 g/mol. Its IUPAC name is 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine
PubChem CID117085801
Molecular FormulaC20H18N6
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccccc2)cc(Nc2nccc3ccccc23)n1
InChIInChI=1S/C20H18N6/c21-20-25-17(23-13-14-6-2-1-3-7-14)12-18(26-20)24-19-16-9-5-4-8-15(16)10-11-22-19/h1-12H,13H2,(H4,21,22,23,24,25,26)
InChIKeyBXLRBZWEZNVZCU-UHFFFAOYSA-N
XLogP3.96
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[2-amino-6-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117087556
4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine
CID 117091823
4-N-isoquinolin-1-ylpyrimidine-4,6-diamine
CID 117086445
N-phenylisoquinolin-1-amine
CID 613037
N-phenylisoquinolin-1-amine;dihydrate
CID 51057780
N-pyrazin-2-ylisoquinolin-1-amine
CID 66836772
4-N-benzyl-6-thiophen-2-ylpyrimidine-2,4-diamine
CID 117079807
2-N,4-N-dibenzylpyrimidine-2,4,6-triamine
CID 100996925
6-N-ethyl-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4,6-triamine
CID 80772345
N-naphthalen-1-ylisoquinolin-1-amine
CID 3677376
6-(3-amino-1H-indazol-6-yl)-4-N-benzylpyrimidine-2,4-diamine
CID 46215810
N-benzyl-4-chloroquinolin-2-amine
CID 146441058

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine (CID 117085801) is 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine is Nc1nc(NCc2ccccc2)cc(Nc2nccc3ccccc23)n1.
What is the InChIKey of 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine?
The InChIKey is BXLRBZWEZNVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6/c21-20-25-17(23-13-14-6-2-1-3-7-14)12-18(26-20)24-19-16-9-5-4-8-15(16)10-11-22-19/h1-12H,13H2,(H4,21,22,23,24,25,26).
What are the key properties of 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine?
6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine has a molecular weight of 342.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 117085801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).