3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide

C21H20F2N6O — CID 10549508

IUPAC3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H20F2N6O/c1-11-16(22)20(29(2)14-7-3-5-12(9-14)18(24)25)28-21(17(11)23)30-15-8-4-6-13(10-15)19(26)27/h3-10H,1-2H3,(H3,24,25)(H3,26,27)
InChIKeyICDINSHVIKUFIQ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.80
Rot. Bonds6

About 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide

3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide (PubChem CID 10549508) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
PubChem CID10549508
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H20F2N6O/c1-11-16(22)20(29(2)14-7-3-5-12(9-14)18(24)25)28-21(17(11)23)30-15-8-4-6-13(10-15)19(26)27/h3-10H,1-2H3,(H3,24,25)(H3,26,27)
InChIKeyICDINSHVIKUFIQ-UHFFFAOYSA-N
XLogP3.80
TPSA125.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide (CID 10549508) is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(N(C)c3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
The InChIKey is ICDINSHVIKUFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-11-16(22)20(29(2)14-7-3-5-12(9-14)18(24)25)28-21(17(11)23)30-15-8-4-6-13(10-15)19(26)27/h3-10H,1-2H3,(H3,24,25)(H3,26,27).
What are the key properties of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide?
3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide has a molecular weight of 410.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]-methylamino]benzenecarboximidamide is sourced from PubChem (CID 10549508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).