2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine

C20H40N6O6 — CID 54490419

IUPAC2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOC(OCCCC)(OCCCC)N(c1nc(N)nc(N)n1)C(OC)(OC)OC
InChIInChI=1S/C20H40N6O6/c1-7-10-13-30-20(31-14-11-8-2,32-15-12-9-3)26(19(27-4,28-5)29-6)18-24-16(21)23-17(22)25-18/h7-15H2,1-6H3,(H4,21,22,23,24,25)
InChIKeyXVIGWAXRRWKZNA-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.45
Rot. Bonds18

About 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 54490419) has the molecular formula C20H40N6O6 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID54490419
Molecular FormulaC20H40N6O6
Molecular Weight460.58 g/mol
Exact Mass460.30
IUPAC Name2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOC(OCCCC)(OCCCC)N(c1nc(N)nc(N)n1)C(OC)(OC)OC
InChIInChI=1S/C20H40N6O6/c1-7-10-13-30-20(31-14-11-8-2,32-15-12-9-3)26(19(27-4,28-5)29-6)18-24-16(21)23-17(22)25-18/h7-15H2,1-6H3,(H4,21,22,23,24,25)
InChIKeyXVIGWAXRRWKZNA-UHFFFAOYSA-N
XLogP2.45
TPSA149.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 54490419) is 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine is CCCCOC(OCCCC)(OCCCC)N(c1nc(N)nc(N)n1)C(OC)(OC)OC.
What is the InChIKey of 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XVIGWAXRRWKZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O6/c1-7-10-13-30-20(31-14-11-8-2,32-15-12-9-3)26(19(27-4,28-5)29-6)18-24-16(21)23-17(22)25-18/h7-15H2,1-6H3,(H4,21,22,23,24,25).
What are the key properties of 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 460.58 g/mol, XLogP of 2.45, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(tributoxymethyl)-2-N-(trimethoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 54490419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).