4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine

C22H26N6O2 — CID 117089564

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H26N6O2/c1-3-28(4-2)22-26-20(23-13-16-8-6-5-7-9-16)25-21(27-22)24-14-17-10-11-18-19(12-17)30-15-29-18/h5-12H,3-4,13-15H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyWXSORLJENUGKLG-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.67
Rot. Bonds9

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 117089564) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
PubChem CID117089564
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H26N6O2/c1-3-28(4-2)22-26-20(23-13-16-8-6-5-7-9-16)25-21(27-22)24-14-17-10-11-18-19(12-17)30-15-29-18/h5-12H,3-4,13-15H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyWXSORLJENUGKLG-UHFFFAOYSA-N
XLogP3.67
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

6-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-dibenzyl-1,3,5-triazine-2,4,6-triamine
CID 23984670
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
4-N-(1,3-benzodioxol-5-yl)-2-N,2-N,6-N-triethyl-1,3,5-triazine-2,4,6-triamine
CID 117093416
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62905602
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-7H-purine-2,6-diamine
CID 117084912
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
CID 82460984
6-chloro-4-N-[[3-[[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 11540669
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine (CID 117089564) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NCc2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is WXSORLJENUGKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-28(4-2)22-26-20(23-13-16-8-6-5-7-9-16)25-21(27-22)24-14-17-10-11-18-19(12-17)30-15-29-18/h5-12H,3-4,13-15H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 406.49 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 117089564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).