2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione

C23H26N6O3 — CID 129010569

IUPAC2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(OCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H26N6O3/c1-23(2)27-21(24)26-22(25)29(23)15-9-11-16(12-10-15)32-14-6-5-13-28-19(30)17-7-3-4-8-18(17)20(28)31/h3-4,7-12H,5-6,13-14H2,1-2H3,(H4,24,25,26,27)
InChIKeyQHWWRXXNZGFBKU-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.33
Rot. Bonds7

About 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione

2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione (PubChem CID 129010569) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione
PubChem CID129010569
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(OCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H26N6O3/c1-23(2)27-21(24)26-22(25)29(23)15-9-11-16(12-10-15)32-14-6-5-13-28-19(30)17-7-3-4-8-18(17)20(28)31/h3-4,7-12H,5-6,13-14H2,1-2H3,(H4,24,25,26,27)
InChIKeyQHWWRXXNZGFBKU-UHFFFAOYSA-N
XLogP2.33
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione (CID 129010569) is 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione is CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione?
The InChIKey is QHWWRXXNZGFBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-23(2)27-21(24)26-22(25)29(23)15-9-11-16(12-10-15)32-14-6-5-13-28-19(30)17-7-3-4-8-18(17)20(28)31/h3-4,7-12H,5-6,13-14H2,1-2H3,(H4,24,25,26,27).
What are the key properties of 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione?
2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione has a molecular weight of 434.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 129010569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).