4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine

C20H22N6O2 — CID 118476316

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(Nc2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H22N6O2/c1-13(2)21-18-24-19(22-14-6-4-3-5-7-14)26-20(25-18)23-15-8-9-16-17(12-15)28-11-10-27-16/h3-9,12-13H,10-11H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyWQGRGXQFFIMKFJ-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.95
Rot. Bonds6

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine (PubChem CID 118476316) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
PubChem CID118476316
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(Nc2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H22N6O2/c1-13(2)21-18-24-19(22-14-6-4-3-5-7-14)26-20(25-18)23-15-8-9-16-17(12-15)28-11-10-27-16/h3-9,12-13H,10-11H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyWQGRGXQFFIMKFJ-UHFFFAOYSA-N
XLogP3.95
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine (CID 118476316) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine is CC(C)Nc1nc(Nc2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is WQGRGXQFFIMKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13(2)21-18-24-19(22-14-6-4-3-5-7-14)26-20(25-18)23-15-8-9-16-17(12-15)28-11-10-27-16/h3-9,12-13H,10-11H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 378.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 118476316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).