2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine

C25H47N5O3 — CID 58363767

IUPAC2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(C)c1nc(C2CCCCC2)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C25H47N5O3/c1-5-8-16-31-19-29(4)24-26-23(22-14-12-11-13-15-22)27-25(28-24)30(20-32-17-9-6-2)21-33-18-10-7-3/h22H,5-21H2,1-4H3
InChIKeyGJUBBKWITWAUKQ-UHFFFAOYSA-N
MW465.68 g/mol
LogP5.48
Rot. Bonds18

About 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 58363767) has the molecular formula C25H47N5O3 and a molecular weight of 465.68 g/mol. Its IUPAC name is 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID58363767
Molecular FormulaC25H47N5O3
Molecular Weight465.68 g/mol
Exact Mass465.37
IUPAC Name2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(C)c1nc(C2CCCCC2)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C25H47N5O3/c1-5-8-16-31-19-29(4)24-26-23(22-14-12-11-13-15-22)27-25(28-24)30(20-32-17-9-6-2)21-33-18-10-7-3/h22H,5-21H2,1-4H3
InChIKeyGJUBBKWITWAUKQ-UHFFFAOYSA-N
XLogP5.48
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 58363767) is 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine is CCCCOCN(C)c1nc(C2CCCCC2)nc(N(COCCCC)COCCCC)n1.
What is the InChIKey of 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is GJUBBKWITWAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O3/c1-5-8-16-31-19-29(4)24-26-23(22-14-12-11-13-15-22)27-25(28-24)30(20-32-17-9-6-2)21-33-18-10-7-3/h22H,5-21H2,1-4H3.
What are the key properties of 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 465.68 g/mol, XLogP of 5.48, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclohexyl-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58363767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).