6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C22H25N7O2 — CID 667103

IUPAC6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H25N7O2/c23-21-25-20(26-22(27-21)24-17-4-2-1-3-5-17)14-29-10-8-28(9-11-29)13-16-6-7-18-19(12-16)31-15-30-18/h1-7,12H,8-11,13-15H2,(H3,23,24,25,26,27)
InChIKeyXSSRMTFFZROBQB-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.24
Rot. Bonds6

About 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 667103) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID667103
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H25N7O2/c23-21-25-20(26-22(27-21)24-17-4-2-1-3-5-17)14-29-10-8-28(9-11-29)13-16-6-7-18-19(12-16)31-15-30-18/h1-7,12H,8-11,13-15H2,(H3,23,24,25,26,27)
InChIKeyXSSRMTFFZROBQB-UHFFFAOYSA-N
XLogP2.24
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 667103) is 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XSSRMTFFZROBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c23-21-25-20(26-22(27-21)24-17-4-2-1-3-5-17)14-29-10-8-28(9-11-29)13-16-6-7-18-19(12-16)31-15-30-18/h1-7,12H,8-11,13-15H2,(H3,23,24,25,26,27).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 419.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 667103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).