6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine

C21H33N5O6 — CID 67114258

IUPAC6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCOCc1cccc(-c2nc(N(COC)COC)nc(N(COC)COC)n2)c1COC
InChIInChI=1S/C21H33N5O6/c1-27-10-16-8-7-9-17(18(16)11-28-2)19-22-20(25(12-29-3)13-30-4)24-21(23-19)26(14-31-5)15-32-6/h7-9H,10-15H2,1-6H3
InChIKeyPJESEGIZQLOEHT-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.86
Rot. Bonds15

About 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine

6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 67114258) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine
PubChem CID67114258
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Name6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCOCc1cccc(-c2nc(N(COC)COC)nc(N(COC)COC)n2)c1COC
InChIInChI=1S/C21H33N5O6/c1-27-10-16-8-7-9-17(18(16)11-28-2)19-22-20(25(12-29-3)13-30-4)24-21(23-19)26(14-31-5)15-32-6/h7-9H,10-15H2,1-6H3
InChIKeyPJESEGIZQLOEHT-UHFFFAOYSA-N
XLogP1.86
TPSA100.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine (CID 67114258) is 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine is COCc1cccc(-c2nc(N(COC)COC)nc(N(COC)COC)n2)c1COC.
What is the InChIKey of 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PJESEGIZQLOEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O6/c1-27-10-16-8-7-9-17(18(16)11-28-2)19-22-20(25(12-29-3)13-30-4)24-21(23-19)26(14-31-5)15-32-6/h7-9H,10-15H2,1-6H3.
What are the key properties of 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine?
6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 451.52 g/mol, XLogP of 1.86, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-bis(methoxymethyl)phenyl]-2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67114258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).