4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide

C11H12FN7O — CID 136994825

IUPAC4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide
SMILESCc1cccc(Nc2nc(N)nc(/C(N)=N/O)n2)c1F
InChIInChI=1S/C11H12FN7O/c1-5-3-2-4-6(7(5)12)15-11-17-9(8(13)19-20)16-10(14)18-11/h2-4,20H,1H3,(H2,13,19)(H3,14,15,16,17,18)
InChIKeyFASHJBOPKHKUJB-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.74
Rot. Bonds3

About 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide

4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide (PubChem CID 136994825) has the molecular formula C11H12FN7O and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide.

Molecular Properties

Compound Name4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide
PubChem CID136994825
Molecular FormulaC11H12FN7O
Molecular Weight277.26 g/mol
Exact Mass277.11
IUPAC Name4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide
SMILESCc1cccc(Nc2nc(N)nc(/C(N)=N/O)n2)c1F
InChIInChI=1S/C11H12FN7O/c1-5-3-2-4-6(7(5)12)15-11-17-9(8(13)19-20)16-10(14)18-11/h2-4,20H,1H3,(H2,13,19)(H3,14,15,16,17,18)
InChIKeyFASHJBOPKHKUJB-UHFFFAOYSA-N
XLogP0.74
TPSA135.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide?
The IUPAC name of 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide (CID 136994825) is 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide.
What is the SMILES notation for 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide?
The canonical SMILES for 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide is Cc1cccc(Nc2nc(N)nc(/C(N)=N/O)n2)c1F.
What is the InChIKey of 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide?
The InChIKey is FASHJBOPKHKUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN7O/c1-5-3-2-4-6(7(5)12)15-11-17-9(8(13)19-20)16-10(14)18-11/h2-4,20H,1H3,(H2,13,19)(H3,14,15,16,17,18).
What are the key properties of 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide?
4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide has a molecular weight of 277.26 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-fluoro-3-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide is sourced from PubChem (CID 136994825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).