2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine

C21H24N12O12 — CID 170244173

IUPAC2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine
SMILESCOc1nc(OC)nc(OCOc2nc(OCOc3nc(OC)nc(OC)n3)nc(OCOc3nc(OC)nc(OC)n3)n2)n1
InChIInChI=1S/C21H24N12O12/c1-34-10-22-11(35-2)26-16(25-10)40-7-43-19-31-20(44-8-41-17-27-12(36-3)23-13(28-17)37-4)33-21(32-19)45-9-42-18-29-14(38-5)24-15(30-18)39-6/h7-9H2,1-6H3
InChIKeyYPALNXMKSFNNHW-UHFFFAOYSA-N
MW636.50 g/mol
LogP-1.28
Rot. Bonds18

About 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine

2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine (PubChem CID 170244173) has the molecular formula C21H24N12O12 and a molecular weight of 636.50 g/mol. Its IUPAC name is 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine
PubChem CID170244173
Molecular FormulaC21H24N12O12
Molecular Weight636.50 g/mol
Exact Mass636.16
IUPAC Name2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine
SMILESCOc1nc(OC)nc(OCOc2nc(OCOc3nc(OC)nc(OC)n3)nc(OCOc3nc(OC)nc(OC)n3)n2)n1
InChIInChI=1S/C21H24N12O12/c1-34-10-22-11(35-2)26-16(25-10)40-7-43-19-31-20(44-8-41-17-27-12(36-3)23-13(28-17)37-4)33-21(32-19)45-9-42-18-29-14(38-5)24-15(30-18)39-6/h7-9H2,1-6H3
InChIKeyYPALNXMKSFNNHW-UHFFFAOYSA-N
XLogP-1.28
TPSA265.44 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.50
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine (CID 170244173) is 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine is COc1nc(OC)nc(OCOc2nc(OCOc3nc(OC)nc(OC)n3)nc(OCOc3nc(OC)nc(OC)n3)n2)n1.
What is the InChIKey of 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine?
The InChIKey is YPALNXMKSFNNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N12O12/c1-34-10-22-11(35-2)26-16(25-10)40-7-43-19-31-20(44-8-41-17-27-12(36-3)23-13(28-17)37-4)33-21(32-19)45-9-42-18-29-14(38-5)24-15(30-18)39-6/h7-9H2,1-6H3.
What are the key properties of 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine?
2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine has a molecular weight of 636.50 g/mol, XLogP of -1.28, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxymethoxy]-1,3,5-triazine is sourced from PubChem (CID 170244173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).