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

C28H26N6O6 — CID 177395032

IUPAC6-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
SMILESc1cc2c(cc1CCNc1nc(NCc3ccc4c(c3)OCO4)nc(NCc3ccc4c(c3)OCO4)n1)OCO2
InChIInChI=1S/C28H26N6O6/c1-4-20-23(38-14-35-20)9-17(1)7-8-29-26-32-27(30-12-18-2-5-21-24(10-18)39-15-36-21)34-28(33-26)31-13-19-3-6-22-25(11-19)40-16-37-22/h1-6,9-11H,7-8,12-16H2,(H3,29,30,31,32,33,34)
InChIKeyHYPYXONUQRTNIT-UHFFFAOYSA-N
MW542.55 g/mol
LogP3.94
Rot. Bonds10

About 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

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 (PubChem CID 177395032) has the molecular formula C28H26N6O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID177395032
Molecular FormulaC28H26N6O6
Molecular Weight542.55 g/mol
Exact Mass542.19
IUPAC Name6-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
SMILESc1cc2c(cc1CCNc1nc(NCc3ccc4c(c3)OCO4)nc(NCc3ccc4c(c3)OCO4)n1)OCO2
InChIInChI=1S/C28H26N6O6/c1-4-20-23(38-14-35-20)9-17(1)7-8-29-26-32-27(30-12-18-2-5-21-24(10-18)39-15-36-21)34-28(33-26)31-13-19-3-6-22-25(11-19)40-16-37-22/h1-6,9-11H,7-8,12-16H2,(H3,29,30,31,32,33,34)
InChIKeyHYPYXONUQRTNIT-UHFFFAOYSA-N
XLogP3.94
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918678
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
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
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
CID 23758435
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62905602
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
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c(cc1CCNc1nc(NCc3ccc4c(c3)OCO4)nc(NCc3ccc4c(c3)OCO4)n1)OCO2.
What is the InChIKey of 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?
The InChIKey is HYPYXONUQRTNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O6/c1-4-20-23(38-14-35-20)9-17(1)7-8-29-26-32-27(30-12-18-2-5-21-24(10-18)39-15-36-21)34-28(33-26)31-13-19-3-6-22-25(11-19)40-16-37-22/h1-6,9-11H,7-8,12-16H2,(H3,29,30,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 542.55 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177395032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).