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

C22H24N6O3 — CID 129010568

IUPAC2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H24N6O3/c1-22(2)26-20(23)25-21(24)28(22)14-8-10-15(11-9-14)31-13-5-12-27-18(29)16-6-3-4-7-17(16)19(27)30/h3-4,6-11H,5,12-13H2,1-2H3,(H4,23,24,25,26)
InChIKeyWNTSSRXPGNMWTQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.94
Rot. Bonds6

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

2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione (PubChem CID 129010568) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione
PubChem CID129010568
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H24N6O3/c1-22(2)26-20(23)25-21(24)28(22)14-8-10-15(11-9-14)31-13-5-12-27-18(29)16-6-3-4-7-17(16)19(27)30/h3-4,6-11H,5,12-13H2,1-2H3,(H4,23,24,25,26)
InChIKeyWNTSSRXPGNMWTQ-UHFFFAOYSA-N
XLogP1.94
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.94
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-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione (CID 129010568) is 2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione is CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is WNTSSRXPGNMWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-22(2)26-20(23)25-21(24)28(22)14-8-10-15(11-9-14)31-13-5-12-27-18(29)16-6-3-4-7-17(16)19(27)30/h3-4,6-11H,5,12-13H2,1-2H3,(H4,23,24,25,26).
What are the key properties of 2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 420.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 129010568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).