6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine

C23H27N7O2 — CID 666309

IUPAC6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C23H27N7O2/c24-22-26-21(16-30-10-8-29(9-11-30)15-17-4-2-1-3-5-17)27-23(28-22)25-18-6-7-19-20(14-18)32-13-12-31-19/h1-7,14H,8-13,15-16H2,(H3,24,25,26,27,28)
InChIKeyIGFHWQPXWJXIBQ-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.29
Rot. Bonds6

About 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine

6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 666309) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine
PubChem CID666309
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C23H27N7O2/c24-22-26-21(16-30-10-8-29(9-11-30)15-17-4-2-1-3-5-17)27-23(28-22)25-18-6-7-19-20(14-18)32-13-12-31-19/h1-7,14H,8-13,15-16H2,(H3,24,25,26,27,28)
InChIKeyIGFHWQPXWJXIBQ-UHFFFAOYSA-N
XLogP2.29
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine (CID 666309) is 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is IGFHWQPXWJXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c24-22-26-21(16-30-10-8-29(9-11-30)15-17-4-2-1-3-5-17)27-23(28-22)25-18-6-7-19-20(14-18)32-13-12-31-19/h1-7,14H,8-13,15-16H2,(H3,24,25,26,27,28).
What are the key properties of 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine?
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 433.52 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).