2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine

C27H24N6O6 — CID 132607731

IUPAC2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESc1cc2c(cc1CNc1nc(NCc3ccc4c(c3)OCO4)nc(NCc3ccc4c(c3)OCO4)n1)OCO2
InChIInChI=1S/C27H24N6O6/c1-4-19-22(37-13-34-19)7-16(1)10-28-25-31-26(29-11-17-2-5-20-23(8-17)38-14-35-20)33-27(32-25)30-12-18-3-6-21-24(9-18)39-15-36-21/h1-9H,10-15H2,(H3,28,29,30,31,32,33)
InChIKeyNRSMACVBHNBESR-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.89
Rot. Bonds9

About 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 132607731) has the molecular formula C27H24N6O6 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID132607731
Molecular FormulaC27H24N6O6
Molecular Weight528.53 g/mol
Exact Mass528.18
IUPAC Name2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESc1cc2c(cc1CNc1nc(NCc3ccc4c(c3)OCO4)nc(NCc3ccc4c(c3)OCO4)n1)OCO2
InChIInChI=1S/C27H24N6O6/c1-4-19-22(37-13-34-19)7-16(1)10-28-25-31-26(29-11-17-2-5-20-23(8-17)38-14-35-20)33-27(32-25)30-12-18-3-6-21-24(9-18)39-15-36-21/h1-9H,10-15H2,(H3,28,29,30,31,32,33)
InChIKeyNRSMACVBHNBESR-UHFFFAOYSA-N
XLogP3.89
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine (CID 132607731) is 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine is c1cc2c(cc1CNc1nc(NCc3ccc4c(c3)OCO4)nc(NCc3ccc4c(c3)OCO4)n1)OCO2.
What is the InChIKey of 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is NRSMACVBHNBESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O6/c1-4-19-22(37-13-34-19)7-16(1)10-28-25-31-26(29-11-17-2-5-20-23(8-17)38-14-35-20)33-27(32-25)30-12-18-3-6-21-24(9-18)39-15-36-21/h1-9H,10-15H2,(H3,28,29,30,31,32,33).
What are the key properties of 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 528.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 132607731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).