6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine

C20H16N6O2 — CID 117084900

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccc3c(c2)OCO3)cc(Nc2nccc3ccccc23)n1
InChIInChI=1S/C20H16N6O2/c21-20-25-17(23-13-5-6-15-16(9-13)28-11-27-15)10-18(26-20)24-19-14-4-2-1-3-12(14)7-8-22-19/h1-10H,11H2,(H4,21,22,23,24,25,26)
InChIKeyYPLCELNBRALMNB-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.82
Rot. Bonds4

About 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine

6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine (PubChem CID 117084900) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine
PubChem CID117084900
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccc3c(c2)OCO3)cc(Nc2nccc3ccccc23)n1
InChIInChI=1S/C20H16N6O2/c21-20-25-17(23-13-5-6-15-16(9-13)28-11-27-15)10-18(26-20)24-19-14-4-2-1-3-12(14)7-8-22-19/h1-10H,11H2,(H4,21,22,23,24,25,26)
InChIKeyYPLCELNBRALMNB-UHFFFAOYSA-N
XLogP3.82
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine (CID 117084900) is 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine is Nc1nc(Nc2ccc3c(c2)OCO3)cc(Nc2nccc3ccccc23)n1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine?
The InChIKey is YPLCELNBRALMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c21-20-25-17(23-13-5-6-15-16(9-13)28-11-27-15)10-18(26-20)24-19-14-4-2-1-3-12(14)7-8-22-19/h1-10H,11H2,(H4,21,22,23,24,25,26).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine has a molecular weight of 372.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 117084900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).