N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine

C22H37F4N11O2 — CID 157317544

IUPACN-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine
SMILESCC(=O)NCCCCCCN.CC(=O)NCCCCCCNc1nc(N)nc(F)n1.Fc1nc(F)nc(F)n1
InChIInChI=1S/C11H19FN6O.C8H18N2O.C3F3N3/c1-8(19)14-6-4-2-3-5-7-15-11-17-9(12)16-10(13)18-11;1-8(11)10-7-5-3-2-4-6-9;4-1-7-2(5)9-3(6)8-1/h2-7H2,1H3,(H,14,19)(H3,13,15,16,17,18);2-7,9H2,1H3,(H,10,11);
InChIKeyBDTZVWLSEHUHMO-UHFFFAOYSA-N
MW563.61 g/mol
LogP1.63
Rot. Bonds14

About N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine

N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine (PubChem CID 157317544) has the molecular formula C22H37F4N11O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine.

Molecular Properties

Compound NameN-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine
PubChem CID157317544
Molecular FormulaC22H37F4N11O2
Molecular Weight563.61 g/mol
Exact Mass563.31
IUPAC NameN-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine
SMILESCC(=O)NCCCCCCN.CC(=O)NCCCCCCNc1nc(N)nc(F)n1.Fc1nc(F)nc(F)n1
InChIInChI=1S/C11H19FN6O.C8H18N2O.C3F3N3/c1-8(19)14-6-4-2-3-5-7-15-11-17-9(12)16-10(13)18-11;1-8(11)10-7-5-3-2-4-6-9;4-1-7-2(5)9-3(6)8-1/h2-7H2,1H3,(H,14,19)(H3,13,15,16,17,18);2-7,9H2,1H3,(H,10,11);
InChIKeyBDTZVWLSEHUHMO-UHFFFAOYSA-N
XLogP1.63
TPSA199.61 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine?
The IUPAC name of N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine (CID 157317544) is N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine.
What is the SMILES notation for N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine?
The canonical SMILES for N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine is CC(=O)NCCCCCCN.CC(=O)NCCCCCCNc1nc(N)nc(F)n1.Fc1nc(F)nc(F)n1.
What is the InChIKey of N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine?
The InChIKey is BDTZVWLSEHUHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN6O.C8H18N2O.C3F3N3/c1-8(19)14-6-4-2-3-5-7-15-11-17-9(12)16-10(13)18-11;1-8(11)10-7-5-3-2-4-6-9;4-1-7-2(5)9-3(6)8-1/h2-7H2,1H3,(H,14,19)(H3,13,15,16,17,18);2-7,9H2,1H3,(H,10,11);.
What are the key properties of N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine?
N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine has a molecular weight of 563.61 g/mol, XLogP of 1.63, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]hexyl]acetamide;N-(6-aminohexyl)acetamide;2,4,6-trifluoro-1,3,5-triazine is sourced from PubChem (CID 157317544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).