2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide

C21H36N6O3 — CID 118936662

IUPAC2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide
SMILESCCCCCNC(=O)c1nc(C(=O)NCCCCC)nc(C(=O)NCCCCC)n1
InChIInChI=1S/C21H36N6O3/c1-4-7-10-13-22-19(28)16-25-17(20(29)23-14-11-8-5-2)27-18(26-16)21(30)24-15-12-9-6-3/h4-15H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)
InChIKeyKPNHGSMBYQIRIY-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.63
Rot. Bonds15

About 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide

2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide (PubChem CID 118936662) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide.

Molecular Properties

Compound Name2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide
PubChem CID118936662
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Name2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide
SMILESCCCCCNC(=O)c1nc(C(=O)NCCCCC)nc(C(=O)NCCCCC)n1
InChIInChI=1S/C21H36N6O3/c1-4-7-10-13-22-19(28)16-25-17(20(29)23-14-11-8-5-2)27-18(26-16)21(30)24-15-12-9-6-3/h4-15H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)
InChIKeyKPNHGSMBYQIRIY-UHFFFAOYSA-N
XLogP2.63
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide?
The IUPAC name of 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide (CID 118936662) is 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide.
What is the SMILES notation for 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide?
The canonical SMILES for 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide is CCCCCNC(=O)c1nc(C(=O)NCCCCC)nc(C(=O)NCCCCC)n1.
What is the InChIKey of 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide?
The InChIKey is KPNHGSMBYQIRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-4-7-10-13-22-19(28)16-25-17(20(29)23-14-11-8-5-2)27-18(26-16)21(30)24-15-12-9-6-3/h4-15H2,1-3H3,(H,22,28)(H,23,29)(H,24,30).
What are the key properties of 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide?
2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide has a molecular weight of 420.56 g/mol, XLogP of 2.63, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tripentyl-1,3,5-triazine-2,4,6-tricarboxamide is sourced from PubChem (CID 118936662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).