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

C21H20F2N6O — CID 23441627

IUPAC3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CNc2nc(Oc3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H20F2N6O/c1-11-16(22)20(28-10-12-4-2-5-13(8-12)18(24)25)29-21(17(11)23)30-15-7-3-6-14(9-15)19(26)27/h2-9H,10H2,1H3,(H3,24,25)(H3,26,27)(H,28,29)
InChIKeyGXCZXZPJXHAKBO-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.64
Rot. Bonds7

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

3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide (PubChem CID 23441627) 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]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide
PubChem CID23441627
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CNc2nc(Oc3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H20F2N6O/c1-11-16(22)20(28-10-12-4-2-5-13(8-12)18(24)25)29-21(17(11)23)30-15-7-3-6-14(9-15)19(26)27/h2-9H,10H2,1H3,(H3,24,25)(H3,26,27)(H,28,29)
InChIKeyGXCZXZPJXHAKBO-UHFFFAOYSA-N
XLogP3.64
TPSA133.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.64
H-Bond Donors ≤ 55
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]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide (CID 23441627) is 3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CNc2nc(Oc3cccc(/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]amino]methyl]benzenecarboximidamide?
The InChIKey is GXCZXZPJXHAKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-11-16(22)20(28-10-12-4-2-5-13(8-12)18(24)25)29-21(17(11)23)30-15-7-3-6-14(9-15)19(26)27/h2-9H,10H2,1H3,(H3,24,25)(H3,26,27)(H,28,29).
What are the key properties of 3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide?
3-[[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide has a molecular weight of 410.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 5 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]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 23441627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).