N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide

C17H16F2N6O — CID 166943970

About N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide

N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide (PubChem CID 166943970) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide.

Molecular Properties

• Compound Name: N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide
• PubChem CID: 166943970
• Molecular Formula: C17H16F2N6O
• Molecular Weight: 358.35 g/mol
• Exact Mass: 358.14
• IUPAC Name: N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide
• SMILES: Cc1nc(/C(N)=N/C(=N/CC2=CCCC=C2F)c2ccon2)ncc1F
• InChI: InChI=1S/C17H16F2N6O/c1-10-13(19)9-22-17(23-10)15(20)24-16(14-6-7-26-25-14)21-8-11-4-2-3-5-12(11)18/h4-7,9H,2-3,8H2,1H3,(H2,20,21,24)
• InChIKey: QNNVNLJDTWKMBQ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 102.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.35
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide?

The IUPAC name of N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide (CID 166943970) is N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide.

What is the SMILES notation for N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide?

The canonical SMILES for N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide is Cc1nc(/C(N)=N/C(=N/CC2=CCCC=C2F)c2ccon2)ncc1F.

What is the InChIKey of N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide?

The InChIKey is QNNVNLJDTWKMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c1-10-13(19)9-22-17(23-10)15(20)24-16(14-6-7-26-25-14)21-8-11-4-2-3-5-12(11)18/h4-7,9H,2-3,8H2,1H3,(H2,20,21,24).

What are the key properties of N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide?

N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide has a molecular weight of 358.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-(5-fluoro-4-methylpyrimidin-2-yl)methylidene]-N'-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,2-oxazole-3-carboximidamide is sourced from PubChem (CID 166943970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).