5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine

C15H15FN6 — CID 131997885

IUPAC5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine
SMILESC/C(=N\Nc1nc2cc(F)c(C)cc2n1C)c1ncccn1
InChIInChI=1S/C15H15FN6/c1-9-7-13-12(8-11(9)16)19-15(22(13)3)21-20-10(2)14-17-5-4-6-18-14/h4-8H,1-3H3,(H,19,21)/b20-10+
InChIKeyNPKAGCGHZRUOTO-KEBDBYFISA-N
MW298.33 g/mol
LogP2.65
Rot. Bonds3

About 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine

5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine (PubChem CID 131997885) has the molecular formula C15H15FN6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine.

Molecular Properties

Compound Name5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine
PubChem CID131997885
Molecular FormulaC15H15FN6
Molecular Weight298.33 g/mol
Exact Mass298.13
IUPAC Name5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine
SMILESC/C(=N\Nc1nc2cc(F)c(C)cc2n1C)c1ncccn1
InChIInChI=1S/C15H15FN6/c1-9-7-13-12(8-11(9)16)19-15(22(13)3)21-20-10(2)14-17-5-4-6-18-14/h4-8H,1-3H3,(H,19,21)/b20-10+
InChIKeyNPKAGCGHZRUOTO-KEBDBYFISA-N
XLogP2.65
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine?
The IUPAC name of 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine (CID 131997885) is 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine.
What is the SMILES notation for 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine?
The canonical SMILES for 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine is C/C(=N\Nc1nc2cc(F)c(C)cc2n1C)c1ncccn1.
What is the InChIKey of 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine?
The InChIKey is NPKAGCGHZRUOTO-KEBDBYFISA-N. The full InChI is InChI=1S/C15H15FN6/c1-9-7-13-12(8-11(9)16)19-15(22(13)3)21-20-10(2)14-17-5-4-6-18-14/h4-8H,1-3H3,(H,19,21)/b20-10+.
What are the key properties of 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine?
5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine has a molecular weight of 298.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,6-dimethyl-N-[(E)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine is sourced from PubChem (CID 131997885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).