4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine

C19H26N6 — CID 177429395

IUPAC4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESC#Cc1ccccc1Nc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C19H26N6/c1-4-7-13-20-17-23-18(21-14-8-5-2)25-19(24-17)22-16-12-10-9-11-15(16)6-3/h3,9-12H,4-5,7-8,13-14H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyXJHXXAPZRIZRRM-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.02
Rot. Bonds10

About 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine

4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 177429395) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID177429395
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESC#Cc1ccccc1Nc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C19H26N6/c1-4-7-13-20-17-23-18(21-14-8-5-2)25-19(24-17)22-16-12-10-9-11-15(16)6-3/h3,9-12H,4-5,7-8,13-14H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyXJHXXAPZRIZRRM-UHFFFAOYSA-N
XLogP4.02
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 177429395) is 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine is C#Cc1ccccc1Nc1nc(NCCCC)nc(NCCCC)n1.
What is the InChIKey of 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XJHXXAPZRIZRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c1-4-7-13-20-17-23-18(21-14-8-5-2)25-19(24-17)22-16-12-10-9-11-15(16)6-3/h3,9-12H,4-5,7-8,13-14H2,1-2H3,(H3,20,21,22,23,24,25).
What are the key properties of 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 338.46 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dibutyl-2-N-(2-ethynylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 177429395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).