(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C13H15F3N7O+ — CID 9043075

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc(N)nc(N)n1
InChIInChI=1S/C13H14F3N7O/c1-23(4-8-20-12(17)22-13(18)21-8)5-9(24)19-7-3-2-6(14)10(15)11(7)16/h2-3H,4-5H2,1H3,(H,19,24)(H4,17,18,20,21,22)/p+1
InChIKeyDGWUWXDQAOXGKV-UHFFFAOYSA-O
MW342.31 g/mol
LogP-0.89
Rot. Bonds5

About (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9043075) has the molecular formula C13H15F3N7O+ and a molecular weight of 342.31 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9043075
Molecular FormulaC13H15F3N7O+
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc(N)nc(N)n1
InChIInChI=1S/C13H14F3N7O/c1-23(4-8-20-12(17)22-13(18)21-8)5-9(24)19-7-3-2-6(14)10(15)11(7)16/h2-3H,4-5H2,1H3,(H,19,24)(H4,17,18,20,21,22)/p+1
InChIKeyDGWUWXDQAOXGKV-UHFFFAOYSA-O
XLogP-0.89
TPSA124.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9043228
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9053986
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197525
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azanium
CID 9197707
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197762
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8761097
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197476
methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197874

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9043075) is (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is C[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc(N)nc(N)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is DGWUWXDQAOXGKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14F3N7O/c1-23(4-8-20-12(17)22-13(18)21-8)5-9(24)19-7-3-2-6(14)10(15)11(7)16/h2-3H,4-5H2,1H3,(H,19,24)(H4,17,18,20,21,22)/p+1.
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 342.31 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9043075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).