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

C24H45N5O3 — CID 66686175

IUPAC2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(C)c1nc(C2CCCC2)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C24H45N5O3/c1-5-8-15-30-18-28(4)23-25-22(21-13-11-12-14-21)26-24(27-23)29(19-31-16-9-6-2)20-32-17-10-7-3/h21H,5-20H2,1-4H3
InChIKeyDJJQZBOGHMTWBX-UHFFFAOYSA-N
MW451.66 g/mol
LogP5.09
Rot. Bonds18

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

2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 66686175) has the molecular formula C24H45N5O3 and a molecular weight of 451.66 g/mol. Its IUPAC name is 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID66686175
Molecular FormulaC24H45N5O3
Molecular Weight451.66 g/mol
Exact Mass451.35
IUPAC Name2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(C)c1nc(C2CCCC2)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C24H45N5O3/c1-5-8-15-30-18-28(4)23-25-22(21-13-11-12-14-21)26-24(27-23)29(19-31-16-9-6-2)20-32-17-10-7-3/h21H,5-20H2,1-4H3
InChIKeyDJJQZBOGHMTWBX-UHFFFAOYSA-N
XLogP5.09
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.09
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'}

Analyze 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 66686175) is 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-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-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine is CCCCOCN(C)c1nc(C2CCCC2)nc(N(COCCCC)COCCCC)n1.
What is the InChIKey of 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is DJJQZBOGHMTWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N5O3/c1-5-8-15-30-18-28(4)23-25-22(21-13-11-12-14-21)26-24(27-23)29(19-31-16-9-6-2)20-32-17-10-7-3/h21H,5-20H2,1-4H3.
What are the key properties of 2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N,2-N,4-N-tris(butoxymethyl)-6-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 451.66 g/mol, XLogP of 5.09, 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-cyclopentyl-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66686175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).