4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine

C22H24N6O4 — CID 134137539

IUPAC4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H24N6O4/c1-13(2)23-20-26-21(24-14-3-5-16-18(11-14)31-9-7-29-16)28-22(27-20)25-15-4-6-17-19(12-15)32-10-8-30-17/h3-6,11-13H,7-10H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyJOPIARUSZDUAQE-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.72
Rot. Bonds6

About 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine

4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine (PubChem CID 134137539) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
PubChem CID134137539
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)Nc1nc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H24N6O4/c1-13(2)23-20-26-21(24-14-3-5-16-18(11-14)31-9-7-29-16)28-22(27-20)25-15-4-6-17-19(12-15)32-10-8-30-17/h3-6,11-13H,7-10H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyJOPIARUSZDUAQE-UHFFFAOYSA-N
XLogP3.72
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine (CID 134137539) is 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine is CC(C)Nc1nc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JOPIARUSZDUAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-13(2)23-20-26-21(24-14-3-5-16-18(11-14)31-9-7-29-16)28-22(27-20)25-15-4-6-17-19(12-15)32-10-8-30-17/h3-6,11-13H,7-10H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 436.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 134137539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).