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

C24H29N7O2 — CID 666302

IUPAC6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c(C)c1
InChIInChI=1S/C24H29N7O2/c1-16-3-5-19(17(2)11-16)26-24-28-22(27-23(25)29-24)14-31-9-7-30(8-10-31)13-18-4-6-20-21(12-18)33-15-32-20/h3-6,11-12H,7-10,13-15H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyKYJRGMDCAKWGPR-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.86
Rot. Bonds6

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

6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 666302) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID666302
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c(C)c1
InChIInChI=1S/C24H29N7O2/c1-16-3-5-19(17(2)11-16)26-24-28-22(27-23(25)29-24)14-31-9-7-30(8-10-31)13-18-4-6-20-21(12-18)33-15-32-20/h3-6,11-12H,7-10,13-15H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyKYJRGMDCAKWGPR-UHFFFAOYSA-N
XLogP2.86
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.86
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-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine (CID 666302) is 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c(C)c1.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KYJRGMDCAKWGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-16-3-5-19(17(2)11-16)26-24-28-22(27-23(25)29-24)14-31-9-7-30(8-10-31)13-18-4-6-20-21(12-18)33-15-32-20/h3-6,11-12H,7-10,13-15H2,1-2H3,(H3,25,26,27,28,29).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 447.54 g/mol, XLogP of 2.86, 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-(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).