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

C11H12ClN7O — CID 136994735

IUPAC4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide
SMILESCN(c1cccc(Cl)c1)c1nc(N)nc(/C(N)=N/O)n1
InChIInChI=1S/C11H12ClN7O/c1-19(7-4-2-3-6(12)5-7)11-16-9(8(13)18-20)15-10(14)17-11/h2-5,20H,1H3,(H2,13,18)(H2,14,15,16,17)
InChIKeyKMYBJBASBYLEPO-UHFFFAOYSA-N
MW293.72 g/mol
LogP0.97
Rot. Bonds3

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

4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide (PubChem CID 136994735) has the molecular formula C11H12ClN7O and a molecular weight of 293.72 g/mol. Its IUPAC name is 4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide.

Molecular Properties

Compound Name4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide
PubChem CID136994735
Molecular FormulaC11H12ClN7O
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Name4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide
SMILESCN(c1cccc(Cl)c1)c1nc(N)nc(/C(N)=N/O)n1
InChIInChI=1S/C11H12ClN7O/c1-19(7-4-2-3-6(12)5-7)11-16-9(8(13)18-20)15-10(14)17-11/h2-5,20H,1H3,(H2,13,18)(H2,14,15,16,17)
InChIKeyKMYBJBASBYLEPO-UHFFFAOYSA-N
XLogP0.97
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 50.97
H-Bond Donors ≤ 53
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-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide?
The IUPAC name of 4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide (CID 136994735) is 4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide.
What is the SMILES notation for 4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide?
The canonical SMILES for 4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide is CN(c1cccc(Cl)c1)c1nc(N)nc(/C(N)=N/O)n1.
What is the InChIKey of 4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide?
The InChIKey is KMYBJBASBYLEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN7O/c1-19(7-4-2-3-6(12)5-7)11-16-9(8(13)18-20)15-10(14)17-11/h2-5,20H,1H3,(H2,13,18)(H2,14,15,16,17).
What are the key properties of 4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide?
4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide has a molecular weight of 293.72 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-chloro-N-methylanilino)-N'-hydroxy-1,3,5-triazine-2-carboximidamide is sourced from PubChem (CID 136994735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).